Mrv0541 02241220242D
13 12 0 0 0 0 999 V2000
-0.7832 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0418 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0404 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4437 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303363
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(C)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3
> <INCHI_KEY>
GSUGVJOUDSLEBL-UHFFFAOYSA-N
> <FORMULA>
C11H22O2
> <MOLECULAR_WEIGHT>
186.2912
> <EXACT_MASS>
186.161979948
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
23.336872764463823
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
nonan-2-yl acetate
> <ALOGPS_LOGP>
4.46
> <JCHEM_LOGP>
3.4412970409999994
> <ALOGPS_LOGS>
-3.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.001964575881938
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
54.1092
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.95e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
nonan-2-yl acetate
> <JCHEM_VEBER_RULE>
1
$$$$