Mrv0541 05061307112D
14 13 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 -1.1270 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
1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -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
4.0954 -0.7145 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
3.3809 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
M END
> <DATABASE_ID>
FDB011608
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C/C\C=C\C=C\C=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9+,12-11+
> <INCHI_KEY>
BIXIZZVISIZZDM-DFHZKIAOSA-N
> <FORMULA>
C13H20O
> <MOLECULAR_WEIGHT>
192.2973
> <EXACT_MASS>
192.151415262
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
23.88660561534033
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,4E,7Z)-trideca-2,4,7-trienal
> <ALOGPS_LOGP>
5.09
> <JCHEM_LOGP>
4.038240706666667
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.147747757008084
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
65.68169999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.76e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7Z)-trideca-2,4,7-trienal
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB011608
> <GENERIC_NAME>
(2E,4Z,7Z)-2,4,7-Tridecatrienal
$$$$