Mrv0541 05061311442D
11 10 0 0 0 0 999 V2000
0.6336 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0638 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3493 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -0.3020 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 6 1 0 0 0 0
9 7 1 0 0 0 0
10 9 2 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0040295
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCOC(=O)CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
> <INCHI_KEY>
OKJADYKTJJGKDX-UHFFFAOYSA-N
> <FORMULA>
C9H18O2
> <MOLECULAR_WEIGHT>
158.238
> <EXACT_MASS>
158.13067982
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
19.567764115027373
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
butyl pentanoate
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
2.836120533333333
> <ALOGPS_LOGS>
-2.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.032725800980355
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
45.115300000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentanoic acid, butyl ester
> <JCHEM_VEBER_RULE>
1
$$$$