methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate

C15H17ClO3 — CID 54291648

IUPACmethyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H17ClO3/c1-19-15(18)13-4-2-3-11(14(13)17)9-10-5-7-12(16)8-6-10/h5-8,11,13H,2-4,9H2,1H3
InChIKeyRXXHSOYFXUVMQF-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.04
Rot. Bonds3

About methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate

methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 54291648) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
PubChem CID54291648
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Namemethyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H17ClO3/c1-19-15(18)13-4-2-3-11(14(13)17)9-10-5-7-12(16)8-6-10/h5-8,11,13H,2-4,9H2,1H3
InChIKeyRXXHSOYFXUVMQF-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate (CID 54291648) is methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate is COC(=O)C1CCCC(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is RXXHSOYFXUVMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-19-15(18)13-4-2-3-11(14(13)17)9-10-5-7-12(16)8-6-10/h5-8,11,13H,2-4,9H2,1H3.
What are the key properties of methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 280.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 54291648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).