2,4,4-Trimethyl-3-(3-methylbutyl)cyclohex-2-enone

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Basic information

CAS: 88725-82-0
Standard SMILES: CC1=C(CCC(C)C)C(C)(C)CCC1=O
InChIKey: QMUFRTAEUWRLRT-UHFFFAOYSA-N
Molecular formula: C14H24O
Average molar mass: 208.34 g/mol
Monoisotopic mass: 208.18271539

Names & identifiers

Preferred name: 2,4,4-Trimethyl-3-(3-methylbutyl)cyclohex-2-enone
IUPAC: 2,4,4-trimethyl-3-(3-methylbutyl)cyclohex-2-en-1-one

Names & synonyms

2,4,4-Trimethyl-3-(3-methylbutyl)cyclohex-2-enoneSCHEMBL30838860QMUFRTAEUWRLRT-UHFFFAOYSA-NDTXSID2013671763-Isopentyl-2,4,4-trimethyl-2-cyclohexen-1-one #2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-methylbutyl)-88725-82-0

Database identifiers

CAS: 88725-82-0
PubChem CID: 586301
DTXSID: DTXSID201367176

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 282

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Compound notes

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