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

C30H44 — CID 54166796

IUPAC1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCCCc1ccc(C#CC=CC2CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C30H44/c1-3-5-6-10-26-13-15-27(16-14-26)11-7-8-12-28-19-23-30(24-20-28)29-21-17-25(9-4-2)18-22-29/h8,12-16,25,28-30H,3-6,9-10,17-24H2,1-2H3
InChIKeyOSEWJTHASNJNIX-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.74
Rot. Bonds8

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

1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene (PubChem CID 54166796) 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)cyclohexyl]but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
PubChem CID54166796
Molecular FormulaC30H44
Molecular Weight404.68 g/mol
Exact Mass404.34
IUPAC Name1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCCCc1ccc(C#CC=CC2CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C30H44/c1-3-5-6-10-26-13-15-27(16-14-26)11-7-8-12-28-19-23-30(24-20-28)29-21-17-25(9-4-2)18-22-29/h8,12-16,25,28-30H,3-6,9-10,17-24H2,1-2H3
InChIKeyOSEWJTHASNJNIX-UHFFFAOYSA-N
XLogP8.74
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 ≤ 58.74
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-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657203
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-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960
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

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The IUPAC name of 1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene (CID 54166796) is 1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene is CCCCCc1ccc(C#CC=CC2CCC(C3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The InChIKey is OSEWJTHASNJNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44/c1-3-5-6-10-26-13-15-27(16-14-26)11-7-8-12-28-19-23-30(24-20-28)29-21-17-25(9-4-2)18-22-29/h8,12-16,25,28-30H,3-6,9-10,17-24H2,1-2H3.
What are the key properties of 1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene has a molecular weight of 404.68 g/mol, XLogP of 8.74, 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)cyclohexyl]but-3-en-1-ynyl]benzene is sourced from PubChem (CID 54166796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).