2-acetyl-2-(1-phenylethyl)cyclohexan-1-one

C16H20O2 — CID 135038981

IUPAC2-acetyl-2-(1-phenylethyl)cyclohexan-1-one
SMILESCC(=O)C1(C(C)c2ccccc2)CCCCC1=O
InChIInChI=1S/C16H20O2/c1-12(14-8-4-3-5-9-14)16(13(2)17)11-7-6-10-15(16)18/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyBYHXWECMJOGARD-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.51
Rot. Bonds3

About 2-acetyl-2-(1-phenylethyl)cyclohexan-1-one

2-acetyl-2-(1-phenylethyl)cyclohexan-1-one (PubChem CID 135038981) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-acetyl-2-(1-phenylethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-acetyl-2-(1-phenylethyl)cyclohexan-1-one
PubChem CID135038981
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-acetyl-2-(1-phenylethyl)cyclohexan-1-one
SMILESCC(=O)C1(C(C)c2ccccc2)CCCCC1=O
InChIInChI=1S/C16H20O2/c1-12(14-8-4-3-5-9-14)16(13(2)17)11-7-6-10-15(16)18/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyBYHXWECMJOGARD-UHFFFAOYSA-N
XLogP3.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
CID 101389868
prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 89385109
methyl N-[[(1S)-1-acetyl-2-oxocyclopentyl]-(3-methylphenyl)methyl]carbamate
CID 16759010
methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate
CID 143398451
2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one
CID 15252359
methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
1-(1-methylcyclohexyl)ethylbenzene
CID 139768950
(2S)-2-[hydroxy(phenyl)methyl]-2-methylcyclopentan-1-one
CID 101389866
2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one
CID 135050102
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
CID 174994677
(1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid
CID 118878183

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-(1-phenylethyl)cyclohexan-1-one?
The IUPAC name of 2-acetyl-2-(1-phenylethyl)cyclohexan-1-one (CID 135038981) is 2-acetyl-2-(1-phenylethyl)cyclohexan-1-one.
What is the SMILES notation for 2-acetyl-2-(1-phenylethyl)cyclohexan-1-one?
The canonical SMILES for 2-acetyl-2-(1-phenylethyl)cyclohexan-1-one is CC(=O)C1(C(C)c2ccccc2)CCCCC1=O.
What is the InChIKey of 2-acetyl-2-(1-phenylethyl)cyclohexan-1-one?
The InChIKey is BYHXWECMJOGARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-12(14-8-4-3-5-9-14)16(13(2)17)11-7-6-10-15(16)18/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of 2-acetyl-2-(1-phenylethyl)cyclohexan-1-one?
2-acetyl-2-(1-phenylethyl)cyclohexan-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-(1-phenylethyl)cyclohexan-1-one is sourced from PubChem (CID 135038981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).