Mrv0541 05061308572D
12 11 0 0 0 0 999 V2000
1.0461 1.4289 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
1.7605 1.8414 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
7 6 1 0 0 0 0
9 2 1 0 0 0 0
9 3 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
11 10 2 0 0 0 0
12 8 1 0 0 0 0
12 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036228
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC(=O)OCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
> <INCHI_KEY>
UXUPPWPIGVTVQI-UHFFFAOYSA-N
> <FORMULA>
C10H20O2
> <MOLECULAR_WEIGHT>
172.2646
> <EXACT_MASS>
172.146329884
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
21.17041209683478
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methylpropyl hexanoate
> <ALOGPS_LOGP>
3.65
> <JCHEM_LOGP>
3.2010933596666655
> <ALOGPS_LOGS>
-3.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.033294923596522
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
49.58690000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.69e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl hexanoate
> <JCHEM_VEBER_RULE>
1
$$$$