Mrv0541 01301517042D
11 10 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
8 2 1 0 0 0 0
8 3 1 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
10 9 2 0 0 0 0
11 7 1 0 0 0 0
11 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0027818
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCC(=O)OCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-5-6-9(10)11-7-8(2)3/h8H,4-7H2,1-3H3
> <INCHI_KEY>
ADNADZOSMJDVIS-UHFFFAOYSA-N
> <FORMULA>
C9H18O2
> <MOLECULAR_WEIGHT>
158.241
> <EXACT_MASS>
158.13067982
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
19.290679394875212
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methylpropyl pentanoate
> <ALOGPS_LOGP>
3.16
> <JCHEM_LOGP>
2.756524694666666
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.033293181262779
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
44.98590000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.89e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl pentanoate
> <JCHEM_VEBER_RULE>
1
$$$$