Mrv0541 10081412302D
13 12 0 0 1 0 999 V2000
-3.6020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3993 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
9 3 1 0 0 0 0
10 5 1 0 0 0 0
10 7 1 0 0 0 0
10 8 1 1 0 0 0
11 9 2 0 0 0 0
12 8 1 0 0 0 0
12 9 1 0 0 0 0
10 13 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0061805
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](CC)(CCCC)COC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1
> <INCHI_KEY>
WOYWLLHHWAMFCB-JTQLQIEISA-N
> <FORMULA>
C10H20O2
> <MOLECULAR_WEIGHT>
172.2646
> <EXACT_MASS>
172.146329884
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
21.20142875195884
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2-ethylhexyl acetate
> <ALOGPS_LOGP>
4.06
> <JCHEM_LOGP>
2.945126177666666
> <ALOGPS_LOGS>
-3.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.994418800393462
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
49.56100000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.84e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-ethylhexyl acetate
> <JCHEM_VEBER_RULE>
1
$$$$