234290
Mrv0541 12191221212D
29 28 0 0 0 0 999 V2000
3.0790 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3659 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 0.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2658 1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 -0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 -0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1792 1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6217 0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1102 1.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1400 -0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 -1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1630 -0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 -0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6934 -0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 1.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0059822
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-11-9(10)7-5-6-8(2)3/h8H,4-7H2,1-3H3
> <INCHI_KEY>
VUOGVGBBHBPFGM-UHFFFAOYSA-N
> <FORMULA>
C9H18O2
> <MOLECULAR_WEIGHT>
158.238
> <EXACT_MASS>
158.13067982
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
19.13068046560812
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethyl 5-methylhexanoate
> <ALOGPS_LOGP>
3.03
> <JCHEM_LOGP>
2.6006172346666663
> <ALOGPS_LOGS>
-2.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0321250808647875
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
45.139900000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.59e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl 5-methylhexanoate
> <JCHEM_VEBER_RULE>
1
$$$$