Mrv0541 02241218222D          

 11 10  0  0  0  0            999 V2000
   -1.4300    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB016156

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C\C=C(/C=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+

> <INCHI_KEY>
IOLQAHFPDADCHJ-UXBLZVDNSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.886633512032418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-5-methyl-2-(propan-2-yl)hex-2-enal

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.0642607120000003

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366671613231055

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.2968

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-isopropyl-5-methylhex-2-enal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016156

> <GENERIC_NAME>
2-Isopropyl-5-methyl-2-hexenal

$$$$