Mrv1652305271900022D          

 14 14  0  0  0  0            999 V2000
   -1.3259   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4940

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)\C=C\C1C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+

> <INCHI_KEY>
UZFLPKAIBPNNCA-BQYQJAHWSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.077753565120858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.3192814949999994

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.830428760239922

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904326214789516

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
62.088699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ionone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4940

> <NAME>
alpha-Ionone

> <CAS>
127-41-3

> <SYNONYMS>
(3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-on; (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; (E)-alpha-Ionone; a-Ionone; alpha-(E)-ionone; alpha-cyclocitrylideneacetone; alpha-Ionon; trans-alpha-Ionone; α-Ionone

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Synthetic Compound

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