1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene

C36H50 — CID 140619241

IUPAC1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene
SMILESCCCCCc1ccc(C2C=CC(/C=C/CCc3ccc(C4CCC(CCC)CC4)cc3)CC2)cc1
InChIInChI=1S/C36H50/c1-3-5-6-10-30-15-23-35(24-16-30)36-27-19-32(20-28-36)12-8-7-11-31-17-25-34(26-18-31)33-21-13-29(9-4-2)14-22-33/h8,12,15-19,23-27,29,32-33,36H,3-7,9-11,13-14,20-22,28H2,1-2H3/b12-8+
InChIKeyWLLXVGLUQMDWKN-XYOKQWHBSA-N
MW482.80 g/mol
LogP10.73
Rot. Bonds12

About 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene

1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene (PubChem CID 140619241) has the molecular formula C36H50 and a molecular weight of 482.80 g/mol. Its IUPAC name is 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene
PubChem CID140619241
Molecular FormulaC36H50
Molecular Weight482.80 g/mol
Exact Mass482.39
IUPAC Name1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene
SMILESCCCCCc1ccc(C2C=CC(/C=C/CCc3ccc(C4CCC(CCC)CC4)cc3)CC2)cc1
InChIInChI=1S/C36H50/c1-3-5-6-10-30-15-23-35(24-16-30)36-27-19-32(20-28-36)12-8-7-11-31-17-25-34(26-18-31)33-21-13-29(9-4-2)14-22-33/h8,12,15-19,23-27,29,32-33,36H,3-7,9-11,13-14,20-22,28H2,1-2H3/b12-8+
InChIKeyWLLXVGLUQMDWKN-XYOKQWHBSA-N
XLogP10.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.80
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18609458
1-pentyl-4-(4-propylcyclohex-2-en-1-yl)benzene
CID 123902166
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 19798733
1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 19798695
1-(4-pentylcyclohexyl)-4-(4-propylcyclohex-2-en-1-yl)benzene
CID 123777474
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene?
The IUPAC name of 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene (CID 140619241) is 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene.
What is the SMILES notation for 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene?
The canonical SMILES for 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene is CCCCCc1ccc(C2C=CC(/C=C/CCc3ccc(C4CCC(CCC)CC4)cc3)CC2)cc1.
What is the InChIKey of 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene?
The InChIKey is WLLXVGLUQMDWKN-XYOKQWHBSA-N. The full InChI is InChI=1S/C36H50/c1-3-5-6-10-30-15-23-35(24-16-30)36-27-19-32(20-28-36)12-8-7-11-31-17-25-34(26-18-31)33-21-13-29(9-4-2)14-22-33/h8,12,15-19,23-27,29,32-33,36H,3-7,9-11,13-14,20-22,28H2,1-2H3/b12-8+.
What are the key properties of 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene?
1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene has a molecular weight of 482.80 g/mol, XLogP of 10.73, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[4-[(E)-4-[4-(4-propylcyclohexyl)phenyl]but-1-enyl]cyclohex-2-en-1-yl]benzene is sourced from PubChem (CID 140619241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).