Mrv1652309042000382D          

 14 14  0  0  0  0            999 V2000
 9998.7782 9999.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4923 9998.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2086 9999.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9228 9998.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.208610000.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3460 9997.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8772 9998.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.350310000.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3489 9999.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6345 9998.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6345 9998.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3489 9997.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0633 9998.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0633 9998.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01643

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(=O)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

> <INCHI_KEY>
PSQYTAPXSHCGMF-BQYQJAHWSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.3550328930062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.2756236703333337

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.705359453281254

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6863708112434415

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
61.8221

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-ionone

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01643

> <GENERIC_NAME>
beta-Ionone

> <SYNONYMS>
(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; (E)-beta-Ionone; [E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one; 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one; beta-(E)-Ionone; beta-E-Ionone; beta-Ionon; beta-Ionone; trans-beta-Ionone

$$$$