[2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate

C18H24O4 — CID 101456370

IUPAC[2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C(C)C)C2CCCCC2=O)cc1
InChIInChI=1S/C18H24O4/c1-12(2)17(15-6-4-5-7-16(15)19)22-18(20)13-8-10-14(21-3)11-9-13/h8-12,15,17H,4-7H2,1-3H3
InChIKeyRWORVTDCRYUHLD-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.64
Rot. Bonds5

About [2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate

[2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate (PubChem CID 101456370) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is [2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate
PubChem CID101456370
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name[2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C(C)C)C2CCCCC2=O)cc1
InChIInChI=1S/C18H24O4/c1-12(2)17(15-6-4-5-7-16(15)19)22-18(20)13-8-10-14(21-3)11-9-13/h8-12,15,17H,4-7H2,1-3H3
InChIKeyRWORVTDCRYUHLD-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
CID 102598154
(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate
CID 16726034
methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
CID 102029439
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506979
[(1R)-2-oxocyclohexyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568305
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7507003
2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclopentan-1-one
CID 12542865
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692
dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
CID 71500504
(2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one
CID 135019943

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate?
The IUPAC name of [2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate (CID 101456370) is [2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate.
What is the SMILES notation for [2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate?
The canonical SMILES for [2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate is COc1ccc(C(=O)OC(C(C)C)C2CCCCC2=O)cc1.
What is the InChIKey of [2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate?
The InChIKey is RWORVTDCRYUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(2)17(15-6-4-5-7-16(15)19)22-18(20)13-8-10-14(21-3)11-9-13/h8-12,15,17H,4-7H2,1-3H3.
What are the key properties of [2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate?
[2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate has a molecular weight of 304.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate is sourced from PubChem (CID 101456370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).