[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C31H48O2 — CID 14227512

IUPAC[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1
InChIInChI=1S/C31H48O2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26/h19-27,29H,3-18H2,1-2H3
InChIKeyOJUPRLOTNSQRBL-UHFFFAOYSA-N
MW452.72 g/mol
LogP9.08
Rot. Bonds8

About [4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 14227512) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID14227512
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1
InChIInChI=1S/C31H48O2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26/h19-27,29H,3-18H2,1-2H3
InChIKeyOJUPRLOTNSQRBL-UHFFFAOYSA-N
XLogP9.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate 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-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 14227512) is [4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is OJUPRLOTNSQRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26/h19-27,29H,3-18H2,1-2H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 452.72 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 14227512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).