Mrv1652305152119292D
14 13 0 0 0 0 999 V2000
1.8711 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7302 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0158 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3013 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5868 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0158 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8724 -1.0164 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
7 6 1 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
11 2 1 0 0 0 0
11 3 1 0 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
13 12 2 0 0 0 0
14 10 1 0 0 0 0
14 12 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0027820
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCC(=O)OCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3
> <INCHI_KEY>
AFCXVDRTNQNGHS-UHFFFAOYSA-N
> <FORMULA>
C12H24O2
> <MOLECULAR_WEIGHT>
200.322
> <EXACT_MASS>
200.177630013
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
25.645291420299817
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-methylbutyl heptanoate
> <ALOGPS_LOGP>
4.49
> <JCHEM_LOGP>
4.012276959666666
> <ALOGPS_LOGS>
-4.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.032747581639645
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
58.8659
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.83e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl heptanoate
> <JCHEM_VEBER_RULE>
1
$$$$