Mrv0541 02241217202D          

 11 10  0  0  0  0            999 V2000
    0.3602   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    1.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014849

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3

> <INCHI_KEY>
OTYVBQZXUNBRTK-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.16956826684049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3,6-trimethylhepta-1,5-dien-4-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.4326861876666666

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.590612805638905

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.1455

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,6-trimethylhepta-1,5-dien-4-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014849

> <GENERIC_NAME>
Artemisia ketone

$$$$