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

C15H17ClO3 — CID 5255758

IUPACmethyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Cl)cc2)CCCCC1=O
InChIInChI=1S/C15H17ClO3/c1-19-14(18)15(9-3-2-4-13(15)17)10-11-5-7-12(16)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyNOHIZSGUBQRGIS-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.18
Rot. Bonds3

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

methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 5255758) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
PubChem CID5255758
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Cl)cc2)CCCCC1=O
InChIInChI=1S/C15H17ClO3/c1-19-14(18)15(9-3-2-4-13(15)17)10-11-5-7-12(16)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyNOHIZSGUBQRGIS-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
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 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate (CID 5255758) is methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate is COC(=O)C1(Cc2ccc(Cl)cc2)CCCCC1=O.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is NOHIZSGUBQRGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-19-14(18)15(9-3-2-4-13(15)17)10-11-5-7-12(16)8-6-11/h5-8H,2-4,9-10H2,1H3.
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 280.75 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 5255758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).