1-(2-Hydroxy-5,5-dimethylcyclohexyl)pent-4-en-1-one

HCID 67201493

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 543724-37-4
Standard SMILES: C=CCCC(=O)C1CC(C)(C)CCC1O
InChIKey: CAISRLWPMZHBTO-UHFFFAOYSA-N
Molecular formula: C13H22O2
Average molar mass: 210.31 g/mol
Monoisotopic mass: 210.16197994

Names & identifiers

Preferred name: 1-(2-Hydroxy-5,5-dimethylcyclohexyl)pent-4-en-1-one
IUPAC: 1-(2-hydroxy-5,5-dimethylcyclohexyl)pent-4-en-1-one

Names & synonyms

1-(2-Hydroxy-5,5-dimethylcyclohexyl)pent-4-en-1-one543724-37-4SCHEMBL1889286DTXSID30736603CAISRLWPMZHBTO-UHFFFAOYSA-N1-(2-hydroxy-5,5-dimethyl-1-cyclohexyl)-4-penten-1-one

Database identifiers

CAS: 543724-37-4
PubChem CID: 67201493
DTXSID: DTXSID30736603

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 243

Related reactions

5 records

New reaction record

HRID 544812As productuspto-grants-2011_05

HRID 544813As reactantuspto-grants-2011_05

HRID 1213231As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 2239223As productuspto-grants-2010_05

HRID 2239224As reactantuspto-grants-2010_05

Compound notes

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