1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone

C17H21ClO — CID 71582008

IUPAC1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone
SMILESCC1=C(CC(=O)c2cccc(Cl)c2)C(C)(C)CCC1
InChIInChI=1S/C17H21ClO/c1-12-6-5-9-17(2,3)15(12)11-16(19)13-7-4-8-14(18)10-13/h4,7-8,10H,5-6,9,11H2,1-3H3
InChIKeyGHNHRJCUIBMTSH-UHFFFAOYSA-N
MW276.81 g/mol
LogP5.44
Rot. Bonds3

About 1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone

1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone (PubChem CID 71582008) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone
PubChem CID71582008
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone
SMILESCC1=C(CC(=O)c2cccc(Cl)c2)C(C)(C)CCC1
InChIInChI=1S/C17H21ClO/c1-12-6-5-9-17(2,3)15(12)11-16(19)13-7-4-8-14(18)10-13/h4,7-8,10H,5-6,9,11H2,1-3H3
InChIKeyGHNHRJCUIBMTSH-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.81
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3-chlorophenyl)-[1-(diethylamino)cyclopentyl]methanone
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1-(3-chlorophenyl)butane-1,3-dione
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1-(3-chlorophenyl)-2-[(1-hydroxycyclopentyl)methyl-methylamino]ethanone
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2-[1-(aminomethyl)cyclohexyl]-1-(3-chlorophenyl)ethanone
CID 116614429
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
2-(4-aminophenyl)-1-(3-chlorophenyl)ethanone
CID 116549576
(3-chlorophenyl)-(2-methylpyrrolidin-2-yl)methanone
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1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethanone
CID 63528907

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
The IUPAC name of 1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone (CID 71582008) is 1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone is CC1=C(CC(=O)c2cccc(Cl)c2)C(C)(C)CCC1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
The InChIKey is GHNHRJCUIBMTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO/c1-12-6-5-9-17(2,3)15(12)11-16(19)13-7-4-8-14(18)10-13/h4,7-8,10H,5-6,9,11H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone has a molecular weight of 276.81 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone is sourced from PubChem (CID 71582008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).