1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene

C30H44 — CID 54053960

IUPAC1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
SMILESCCCCCc1ccc(C2CCC(C#CC=CC3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C30H44/c1-3-5-6-10-27-17-21-29(22-18-27)30-23-19-28(20-24-30)12-8-7-11-26-15-13-25(9-4-2)14-16-26/h7,11,17-18,21-22,25-26,28,30H,3-6,9-10,13-16,19-20,23-24H2,1-2H3
InChIKeyLUXJVOWMYDDVOB-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.86
Rot. Bonds8

About 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene

1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene (PubChem CID 54053960) has the molecular formula C30H44 and a molecular weight of 404.68 g/mol. Its IUPAC name is 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
PubChem CID54053960
Molecular FormulaC30H44
Molecular Weight404.68 g/mol
Exact Mass404.34
IUPAC Name1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
SMILESCCCCCc1ccc(C2CCC(C#CC=CC3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C30H44/c1-3-5-6-10-27-17-21-29(22-18-27)30-23-19-28(20-24-30)12-8-7-11-26-15-13-25(9-4-2)14-16-26/h7,11,17-18,21-22,25-26,28,30H,3-6,9-10,13-16,19-20,23-24H2,1-2H3
InChIKeyLUXJVOWMYDDVOB-UHFFFAOYSA-N
XLogP8.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]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-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54320735
1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657459
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene
CID 54065098
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene?
The IUPAC name of 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene (CID 54053960) is 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene.
What is the SMILES notation for 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene?
The canonical SMILES for 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene is CCCCCc1ccc(C2CCC(C#CC=CC3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene?
The InChIKey is LUXJVOWMYDDVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44/c1-3-5-6-10-27-17-21-29(22-18-27)30-23-19-28(20-24-30)12-8-7-11-26-15-13-25(9-4-2)14-16-26/h7,11,17-18,21-22,25-26,28,30H,3-6,9-10,13-16,19-20,23-24H2,1-2H3.
What are the key properties of 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene?
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene has a molecular weight of 404.68 g/mol, XLogP of 8.86, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene is sourced from PubChem (CID 54053960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).