Mrv0541 05061310112D
11 10 0 0 0 0 999 V2000
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
7 2 1 0 0 0 0
7 5 1 0 0 0 0
8 3 1 0 0 0 0
8 4 1 0 0 0 0
8 6 1 0 0 0 0
9 5 1 0 0 0 0
10 9 2 0 0 0 0
11 6 1 0 0 0 0
11 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0038040
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)COC(=O)CC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
> <INCHI_KEY>
KEBDNKNVCHQIJU-UHFFFAOYSA-N
> <FORMULA>
C9H18O2
> <MOLECULAR_WEIGHT>
158.238
> <EXACT_MASS>
158.13067982
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.805099479440088
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methylpropyl 3-methylbutanoate
> <ALOGPS_LOGP>
2.86
> <JCHEM_LOGP>
2.598975125999999
> <ALOGPS_LOGS>
-2.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.036143206482694
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
44.9335
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.09e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
isobutyl isovalerate
> <JCHEM_VEBER_RULE>
1
$$$$