Mrv1652304022019523D
16 15 0 0 0 0 999 V2000
3.9150 -1.7006 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 1.8468 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -0.9258 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8913 -0.4782 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 -0.5018 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 0.1146 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 1.2193 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 0.6615 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 0.9740 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 1.4589 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9095 -0.0731 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0817 -2.1797 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 0.6735 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1427 0.5133 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 -0.8946 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7216 -2.9086 -0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
M END
> <DATABASE_ID>
CHEM005432
> <DATABASE_NAME>
chemdb
> <SMILES>
C\C(CC\C=C(/C)C=O)=C/CCC(=C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+
> <INCHI_KEY>
NOPLRNXKHZRXHT-YFVJMOTDSA-N
> <FORMULA>
C15H22O
> <MOLECULAR_WEIGHT>
218.34
> <EXACT_MASS>
218.167065328
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
26.94294032396855
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal
> <ALOGPS_LOGP>
4.81
> <JCHEM_LOGP>
4.229890758333334
> <ALOGPS_LOGS>
-4.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.173217367722673
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
72.9734
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.92e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
β-sinensal
> <JCHEM_VEBER_RULE>
1
> <NAME>
2,6-DIMETHYL-10-METHYLENE-2,6,11-DODECATRIENAL
> <CAS>
60066-88-8
> <SYNONYMS>
1,3(15),6,10-Farnesatetraen-12-al
$$$$