Showing metabocard for 2-ethylhexanal (MMDBc0054166)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:56:47 UTC
Update Date2022-09-01 02:27:39 UTC
Metabolite IDMMDBc0054166
Metabolite Identification
Common Name2-ethylhexanal
Description2-ethylhexanal, also known as 3-formylheptane, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-ethylhexanal is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000564af37b4cf8>


  Mrv0541 01301516572D          

  9  8  0  0  0  0            999 V2000
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000564af37b4cf8>

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3D SDF for #<Metabolite:0x0000564af37b4cf8>

  Mrv0541 01301516572D          

  9  8  0  0  0  0            999 V2000
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054166

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC(CC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
LGYNIFWIKSEESD-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.215

> <EXACT_MASS>
128.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.138463318308688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexanal

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.6398348186666665

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.951972432088386

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0202724522942885

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.3237

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexanal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x0000564af37b4cf8>
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PDB for #<Metabolite:0x0000564af37b4cf8>
HEADER    PROTEIN                                 30-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-15         0                                  
HETATM    1  C   UNK     0      -1.540   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.390   4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    8                                                       
CONECT    7    8    9                                                       
CONECT    8    4    6    7                                                  
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x0000564af37b4cf8>
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SMILES for #<Metabolite:0x0000564af37b4cf8>
CCCCC(CC)C=O
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INCHI for #<Metabolite:0x0000564af37b4cf8>
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
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Synonyms
ValueSource
2-EthylcaproaldehydeChEBI
2-EthylhexaldehydeChEBI
2-Ethylhexan-1-alChEBI
2-EthylhexylaldehydeChEBI
3-FormylheptaneChEBI
alpha-EthylcaproaldehydeChEBI
alpha-EthylhexanalChEBI
beta-Propyl-alpha-ethylacroleinChEBI
Butyl ethyl acetaldehydeChEBI
ButylethylacetaldehydeChEBI
EthylbutylacetaldehydeChEBI
a-EthylcaproaldehydeGenerator
Α-ethylcaproaldehydeGenerator
a-EthylhexanalGenerator
Α-ethylhexanalGenerator
b-Propyl-a-ethylacroleinGenerator
Β-propyl-α-ethylacroleinGenerator
EHALDMeSH
Molecular FormulaC8H16O
Average Mass128.215
Monoisotopic Mass128.120115135
IUPAC Name2-ethylhexanal
Traditional Name2-ethylhexanal
CAS Registry NumberNot Available
SMILES
CCCCC(CC)C=O
InChI Identifier
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
InChI KeyLGYNIFWIKSEESD-UHFFFAOYSA-N