[4-(4-chlorophenyl)cyclohexyl] but-3-enoate

C16H19ClO2 — CID 54059572

IUPAC[4-(4-chlorophenyl)cyclohexyl] but-3-enoate
SMILESC=CCC(=O)OC1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClO2/c1-2-3-16(18)19-15-10-6-13(7-11-15)12-4-8-14(17)9-5-12/h2,4-5,8-9,13,15H,1,3,6-7,10-11H2
InChIKeyLYRZANXDRWCJRW-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.49
Rot. Bonds4

About [4-(4-chlorophenyl)cyclohexyl] but-3-enoate

[4-(4-chlorophenyl)cyclohexyl] but-3-enoate (PubChem CID 54059572) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is [4-(4-chlorophenyl)cyclohexyl] but-3-enoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)cyclohexyl] but-3-enoate
PubChem CID54059572
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name[4-(4-chlorophenyl)cyclohexyl] but-3-enoate
SMILESC=CCC(=O)OC1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClO2/c1-2-3-16(18)19-15-10-6-13(7-11-15)12-4-8-14(17)9-5-12/h2,4-5,8-9,13,15H,1,3,6-7,10-11H2
InChIKeyLYRZANXDRWCJRW-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(4-chlorophenyl)cyclohexyl] but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)cyclohexyl] but-3-enoate?
The IUPAC name of [4-(4-chlorophenyl)cyclohexyl] but-3-enoate (CID 54059572) is [4-(4-chlorophenyl)cyclohexyl] but-3-enoate.
What is the SMILES notation for [4-(4-chlorophenyl)cyclohexyl] but-3-enoate?
The canonical SMILES for [4-(4-chlorophenyl)cyclohexyl] but-3-enoate is C=CCC(=O)OC1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)cyclohexyl] but-3-enoate?
The InChIKey is LYRZANXDRWCJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-2-3-16(18)19-15-10-6-13(7-11-15)12-4-8-14(17)9-5-12/h2,4-5,8-9,13,15H,1,3,6-7,10-11H2.
What are the key properties of [4-(4-chlorophenyl)cyclohexyl] but-3-enoate?
[4-(4-chlorophenyl)cyclohexyl] but-3-enoate has a molecular weight of 278.78 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)cyclohexyl] but-3-enoate is sourced from PubChem (CID 54059572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).