16900
Mrv1652303102016532D
23 22 0 0 0 0 999 V2000
1.6501 0.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9374 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2228 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6520 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3664 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2663 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6085 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8941 -0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5517 -0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3231 -0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9807 -0.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8372 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6223 0.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8095 0.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1107 0.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 0.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 -0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 2 3 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013809
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
> <INCHI_KEY>
LVBXEMGDVWVTGY-UHFFFAOYSA-N
> <FORMULA>
C8H14O
> <MOLECULAR_WEIGHT>
126.1962
> <EXACT_MASS>
126.10446507
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
15.652047891264008
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
oct-2-enal
> <ALOGPS_LOGP>
2.92
> <JCHEM_LOGP>
2.539240695
> <ALOGPS_LOGS>
-2.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.203791739384459
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
40.4435
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.57e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-octenal
> <JCHEM_VEBER_RULE>
1
$$$$