1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone

C15H17ClO — CID 107559942

IUPAC1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone
SMILESCc1ccc(C(=O)CC2=CCCCC2)cc1Cl
InChIInChI=1S/C15H17ClO/c1-11-7-8-13(10-14(11)16)15(17)9-12-5-3-2-4-6-12/h5,7-8,10H,2-4,6,9H2,1H3
InChIKeyUHENSWVMWDKJTH-UHFFFAOYSA-N
MW248.75 g/mol
LogP4.72
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone

1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone (PubChem CID 107559942) has the molecular formula C15H17ClO and a molecular weight of 248.75 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone
PubChem CID107559942
Molecular FormulaC15H17ClO
Molecular Weight248.75 g/mol
Exact Mass248.10
IUPAC Name1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone
SMILESCc1ccc(C(=O)CC2=CCCCC2)cc1Cl
InChIInChI=1S/C15H17ClO/c1-11-7-8-13(10-14(11)16)15(17)9-12-5-3-2-4-6-12/h5,7-8,10H,2-4,6,9H2,1H3
InChIKeyUHENSWVMWDKJTH-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 54.72
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

2-(cyclohexen-1-yl)-1-(4-methylphenyl)ethanone
CID 116659602
2-(cyclohexen-1-yl)-1-(2,5-dimethylphenyl)ethanone
CID 116659694
2-(cyclohexen-1-yl)-1-(2-methylquinolin-6-yl)ethanone
CID 116659682
2-(cyclohexen-1-yl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 116659700
2-(cyclohexen-1-yl)-1-(3-ethylphenyl)ethanone
CID 116659787
2-(cyclohexen-1-yl)-1-(3-fluoro-5-methylphenyl)ethanone
CID 116659845
1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)ethanone
CID 63194906
1-(3-chloro-4-methylphenyl)-2-(2-chlorophenyl)ethanone
CID 63528027
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
1-(3-chlorothiophen-2-yl)-2-(cyclohexen-1-yl)ethanone
CID 107359442
N-(2-bromo-5-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)acetamide
CID 113445578
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone (CID 107559942) is 1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone is Cc1ccc(C(=O)CC2=CCCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone?
The InChIKey is UHENSWVMWDKJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO/c1-11-7-8-13(10-14(11)16)15(17)9-12-5-3-2-4-6-12/h5,7-8,10H,2-4,6,9H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone?
1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone has a molecular weight of 248.75 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-(cyclohexen-1-yl)ethanone is sourced from PubChem (CID 107559942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).