1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one

C18H24O — CID 69423419

IUPAC1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one
SMILESCCC=CC(=O)C1CCCC(C)(c2ccccc2)C1
InChIInChI=1S/C18H24O/c1-3-4-12-17(19)15-9-8-13-18(2,14-15)16-10-6-5-7-11-16/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3
InChIKeyCCPLSSWLIFDDIX-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.67
Rot. Bonds4

About 1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one

1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one (PubChem CID 69423419) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one.

Molecular Properties

Compound Name1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one
PubChem CID69423419
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one
SMILESCCC=CC(=O)C1CCCC(C)(c2ccccc2)C1
InChIInChI=1S/C18H24O/c1-3-4-12-17(19)15-9-8-13-18(2,14-15)16-10-6-5-7-11-16/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3
InChIKeyCCPLSSWLIFDDIX-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one?
The IUPAC name of 1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one (CID 69423419) is 1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one.
What is the SMILES notation for 1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one?
The canonical SMILES for 1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one is CCC=CC(=O)C1CCCC(C)(c2ccccc2)C1.
What is the InChIKey of 1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one?
The InChIKey is CCPLSSWLIFDDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O/c1-3-4-12-17(19)15-9-8-13-18(2,14-15)16-10-6-5-7-11-16/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3.
What are the key properties of 1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one?
1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one has a molecular weight of 256.39 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3-phenylcyclohexyl)pent-2-en-1-one is sourced from PubChem (CID 69423419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).