Mrv1533007151515362D          

 13 13  0  0  0  0            999 V2000
    2.7941   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009308

> <DATABASE_NAME>
foodb

> <SMILES>
[H]\C(C=O)=C(\C)CCC1CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/b9-6+

> <INCHI_KEY>
XDJUSHOTGROPMD-RMKNXTFCSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.45169113686423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.748392711666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0305191933486935

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.894600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009308

> <GENERIC_NAME>
(+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal

$$$$