methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate

C16H19ClO3 — CID 86614867

IUPACmethyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC=O)CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClO3/c1-20-15(19)16(10-11-18)8-6-13(7-9-16)12-2-4-14(17)5-3-12/h2-5,11,13H,6-10H2,1H3
InChIKeyNWVFLOQAUCKFSM-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.75
Rot. Bonds4

About methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate

methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate (PubChem CID 86614867) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate
PubChem CID86614867
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Namemethyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC=O)CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClO3/c1-20-15(19)16(10-11-18)8-6-13(7-9-16)12-2-4-14(17)5-3-12/h2-5,11,13H,6-10H2,1H3
InChIKeyNWVFLOQAUCKFSM-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate (CID 86614867) is methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate is COC(=O)C1(CC=O)CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate?
The InChIKey is NWVFLOQAUCKFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-20-15(19)16(10-11-18)8-6-13(7-9-16)12-2-4-14(17)5-3-12/h2-5,11,13H,6-10H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate?
methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate has a molecular weight of 294.78 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-1-(2-oxoethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 86614867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).