Mrv0541 02241220492D
9 8 0 0 0 0 999 V2000
-3.4618 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302565
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC\C=C\CC=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h5-6,8H,2-4,7H2,1H3/b6-5+
> <INCHI_KEY>
WDWAUVJQFVTKEW-AATRIKPKSA-N
> <FORMULA>
C8H14O
> <MOLECULAR_WEIGHT>
126.1962
> <EXACT_MASS>
126.10446507
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
15.675154386267765
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E)-oct-3-enal
> <ALOGPS_LOGP>
2.72
> <JCHEM_LOGP>
2.1794955486666665
> <ALOGPS_LOGS>
-2.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.16079969488348
> <JCHEM_PKA_STRONGEST_BASIC>
-7.036019798994456
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
40.4668
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E)-oct-3-enal
> <JCHEM_VEBER_RULE>
1
$$$$