Megastigmatrienone

Megastigmatrienone
Compound Structure:
Synonyms: Megastigmatrienone;5896-02-6;4-(1,3-Butadienyl)-3,5,5-trimethylcyclohex-2-en-1-one;4-[(1E)-buta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one;EINECS 227-587-8;CHEBI:88770;4-[(1E)-1,3-Butadienyl]-3,5,5-trimethyl-2-cyclohexen-1-one
Compound ID: NMPC-404
PubChem ID:

5375190
Molecular Formula: C13H18O
Canonical SMILES: CC1=CC(=O)CC(C1C=CC=C)(C)C
InChIKey: YKVWPZJHENXDAJ-VOTSOKGWSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

190.28 g/mol

XLogP3-AA            

2.9

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

2

Exact Mass

190.135765193 g/mol

Monoisotopic Mass

190.135765193 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

14

Formal Charge

0

Complexity

305

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Artocarpus altilis.
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