1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene

C32H48 — CID 54156877

IUPAC1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCCCc1ccc(C#CC=CC2CCC(CCC3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C32H48/c1-3-5-6-10-28-15-17-29(18-16-28)11-7-8-12-30-19-23-32(24-20-30)26-25-31-21-13-27(9-4-2)14-22-31/h8,12,15-18,27,30-32H,3-6,9-10,13-14,19-26H2,1-2H3
InChIKeyOLRWKPHXMWRWNK-UHFFFAOYSA-N
MW432.74 g/mol
LogP9.52
Rot. Bonds10

About 1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene

1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene (PubChem CID 54156877) has the molecular formula C32H48 and a molecular weight of 432.74 g/mol. Its IUPAC name is 1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
PubChem CID54156877
Molecular FormulaC32H48
Molecular Weight432.74 g/mol
Exact Mass432.38
IUPAC Name1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCCCc1ccc(C#CC=CC2CCC(CCC3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C32H48/c1-3-5-6-10-28-15-17-29(18-16-28)11-7-8-12-30-19-23-32(24-20-30)26-25-31-21-13-27(9-4-2)14-22-31/h8,12,15-18,27,30-32H,3-6,9-10,13-14,19-26H2,1-2H3
InChIKeyOLRWKPHXMWRWNK-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 59.52
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'}

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Related Compounds

1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
1-fluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657234
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 19424947
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
1-[(E)-4-[4-[(E)-but-1-enyl]cyclohexyl]but-3-en-1-ynyl]-4-propylbenzene
CID 154421723
1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene
CID 18657288

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene?
The IUPAC name of 1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene (CID 54156877) is 1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene is CCCCCc1ccc(C#CC=CC2CCC(CCC3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene?
The InChIKey is OLRWKPHXMWRWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48/c1-3-5-6-10-28-15-17-29(18-16-28)11-7-8-12-30-19-23-32(24-20-30)26-25-31-21-13-27(9-4-2)14-22-31/h8,12,15-18,27,30-32H,3-6,9-10,13-14,19-26H2,1-2H3.
What are the key properties of 1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene?
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene has a molecular weight of 432.74 g/mol, XLogP of 9.52, 10 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-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene is sourced from PubChem (CID 54156877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).