methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate

C18H22O4 — CID 11066598

IUPACmethyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(CCc2ccc(OC)cc2)CCC1=O
InChIInChI=1S/C18H22O4/c1-18(10-8-13-4-6-14(21-2)7-5-13)11-9-16(19)15(12-18)17(20)22-3/h4-7,12H,8-11H2,1-3H3
InChIKeyAMRPUCUKYKQCIS-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.10
Rot. Bonds5

About methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate

methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate (PubChem CID 11066598) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate
PubChem CID11066598
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namemethyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(CCc2ccc(OC)cc2)CCC1=O
InChIInChI=1S/C18H22O4/c1-18(10-8-13-4-6-14(21-2)7-5-13)11-9-16(19)15(12-18)17(20)22-3/h4-7,12H,8-11H2,1-3H3
InChIKeyAMRPUCUKYKQCIS-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-ol
CID 80698548
1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977727
4-(4-methoxyphenyl)-1-(1-methylcyclopropyl)butan-1-one
CID 175624842
3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one
CID 103343663
N-[2-(4-methoxyphenyl)ethyl]-1-methylcyclohexane-1-carboxamide
CID 171793117
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
1-amino-N-[4-(4-methoxyphenyl)butan-2-yl]cyclopentane-1-carboxamide
CID 119288107
N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide
CID 106304776
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 79428861
N-[1-(iodomethyl)cyclopropyl]-4-(4-methoxyphenyl)butanamide
CID 90297722
1-[2-[(1R,2R)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
CID 101110346
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate (CID 11066598) is methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(C)(CCc2ccc(OC)cc2)CCC1=O.
What is the InChIKey of methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is AMRPUCUKYKQCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-18(10-8-13-4-6-14(21-2)7-5-13)11-9-16(19)15(12-18)17(20)22-3/h4-7,12H,8-11H2,1-3H3.
What are the key properties of methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate?
methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 11066598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).