Mrv0541 01301517042D
13 12 0 0 0 0 999 V2000
-3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 1.8414 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
3.2408 1.4289 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
2.5263 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 1.4289 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 4 1 0 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 11 2 0 0 0 0
13 10 1 0 0 0 0
13 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062119
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCOC(=O)CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3-10H2,1-2H3
> <INCHI_KEY>
YERFHJZYNMRVLO-UHFFFAOYSA-N
> <FORMULA>
C11H22O2
> <MOLECULAR_WEIGHT>
186.295
> <EXACT_MASS>
186.161979948
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
23.762846331872993
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
hexyl pentanoate
> <ALOGPS_LOGP>
4.25
> <JCHEM_LOGP>
3.725257863333333
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.032726119004725
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
54.31730000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.85e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentanoic acid, hexyl ester
> <JCHEM_VEBER_RULE>
1
$$$$