1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene

C28H36 — CID 19983873

IUPAC1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCc1ccc(C#CC2CCC(c3ccc(CCCC)cc3)CC2)cc1
InChIInChI=1S/C28H36/c1-3-5-7-23-9-11-25(12-10-23)13-14-26-17-21-28(22-18-26)27-19-15-24(16-20-27)8-6-4-2/h9-12,15-16,19-20,26,28H,3-8,17-18,21-22H2,1-2H3
InChIKeyIVZCJLODZIOQER-UHFFFAOYSA-N
MW372.60 g/mol
LogP7.70
Rot. Bonds7

About 1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene

1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene (PubChem CID 19983873) has the molecular formula C28H36 and a molecular weight of 372.60 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
PubChem CID19983873
Molecular FormulaC28H36
Molecular Weight372.60 g/mol
Exact Mass372.28
IUPAC Name1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCc1ccc(C#CC2CCC(c3ccc(CCCC)cc3)CC2)cc1
InChIInChI=1S/C28H36/c1-3-5-7-23-9-11-25(12-10-23)13-14-26-17-21-28(22-18-26)27-19-15-24(16-20-27)8-6-4-2/h9-12,15-16,19-20,26,28H,3-8,17-18,21-22H2,1-2H3
InChIKeyIVZCJLODZIOQER-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-hexyl-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]cyclohexyl]benzene
CID 19984122
4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene
CID 19983677
1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810301
1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19985011

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene (CID 19983873) is 1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene is CCCCc1ccc(C#CC2CCC(c3ccc(CCCC)cc3)CC2)cc1.
What is the InChIKey of 1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene?
The InChIKey is IVZCJLODZIOQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36/c1-3-5-7-23-9-11-25(12-10-23)13-14-26-17-21-28(22-18-26)27-19-15-24(16-20-27)8-6-4-2/h9-12,15-16,19-20,26,28H,3-8,17-18,21-22H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene?
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene has a molecular weight of 372.60 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 19983873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).