2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one

C17H24O3 — CID 10731188

IUPAC2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one
SMILESCOC(CC1C(=O)CCCC1c1ccc(C)cc1)OC
InChIInChI=1S/C17H24O3/c1-12-7-9-13(10-8-12)14-5-4-6-16(18)15(14)11-17(19-2)20-3/h7-10,14-15,17H,4-6,11H2,1-3H3
InChIKeyBCVKECZWWRCHOD-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.46
Rot. Bonds5

About 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one

2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one (PubChem CID 10731188) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one
PubChem CID10731188
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one
SMILESCOC(CC1C(=O)CCCC1c1ccc(C)cc1)OC
InChIInChI=1S/C17H24O3/c1-12-7-9-13(10-8-12)14-5-4-6-16(18)15(14)11-17(19-2)20-3/h7-10,14-15,17H,4-6,11H2,1-3H3
InChIKeyBCVKECZWWRCHOD-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one
CID 131845461
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
(2R)-2-(4-methylphenyl)cyclohexan-1-one
CID 11030573
trans-(2R,3S)-2-(4-bromophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one
CID 72713441
1-methyl-4-[(1R,2R)-2-(4-methylphenyl)cyclobutyl]benzene
CID 15556691
trans-(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylcyclohexan-1-one
CID 101232144
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate
CID 82245970
cis-(1R,2R)-2-(4-methylphenyl)cyclopentan-1-ol
CID 26594915
cis-(1S,2S)-N-methyl-2-(4-methylphenyl)cyclopentan-1-amine
CID 94869351
2-(4-methylphenoxy)cyclohexan-1-one
CID 10965621
2-(4-methylphenyl)-3-[(E)-2-trimethylsilylethenyl]cyclohexan-1-one
CID 102369111

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one?
The IUPAC name of 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one (CID 10731188) is 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one.
What is the SMILES notation for 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one?
The canonical SMILES for 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one is COC(CC1C(=O)CCCC1c1ccc(C)cc1)OC.
What is the InChIKey of 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one?
The InChIKey is BCVKECZWWRCHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-7-9-13(10-8-12)14-5-4-6-16(18)15(14)11-17(19-2)20-3/h7-10,14-15,17H,4-6,11H2,1-3H3.
What are the key properties of 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one?
2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one has a molecular weight of 276.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one is sourced from PubChem (CID 10731188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).