Mrv1652305152106112D
15 14 0 0 0 0 999 V2000
7.2552 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 7 1 0 0 0 0
12 3 1 0 0 0 0
12 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 13 2 0 0 0 0
15 4 1 0 0 0 0
15 13 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0012727
> <DATABASE_NAME>
MIME
> <SMILES>
COC(=O)CCC(C)CCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-11(2)7-5-6-8-12(3)9-10-13(14)15-4/h11-12H,5-10H2,1-4H3
> <INCHI_KEY>
BUAGASJNVKDZLY-UHFFFAOYSA-N
> <FORMULA>
C13H26O2
> <MOLECULAR_WEIGHT>
214.349
> <EXACT_MASS>
214.193280077
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
27.2751983672799
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 4,9-dimethyldecanoate
> <ALOGPS_LOGP>
5.03
> <JCHEM_LOGP>
4.309103036333333
> <ALOGPS_LOGS>
-4.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.02408779515422
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
63.343900000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.72e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,9-dimethyldecanoate
> <JCHEM_VEBER_RULE>
1
$$$$