1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

C27H34 — CID 632157

IUPAC1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C27H34/c1-3-5-7-23-8-10-24(11-9-23)12-13-25-16-20-27(21-17-25)26-18-14-22(6-4-2)15-19-26/h8-11,16-17,20-22,26H,3-7,14-15,18-19H2,1-2H3
InChIKeyGDLPLQFXHWRNAY-UHFFFAOYSA-N
MW358.57 g/mol
LogP7.50
Rot. Bonds6

About 1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 632157) has the molecular formula C27H34 and a molecular weight of 358.57 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID632157
Molecular FormulaC27H34
Molecular Weight358.57 g/mol
Exact Mass358.27
IUPAC Name1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C27H34/c1-3-5-7-23-8-10-24(11-9-23)12-13-25-16-20-27(21-17-25)26-18-14-22(6-4-2)15-19-26/h8-11,16-17,20-22,26H,3-7,14-15,18-19H2,1-2H3
InChIKeyGDLPLQFXHWRNAY-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 632157) is 1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is CCCCc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of 1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is GDLPLQFXHWRNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34/c1-3-5-7-23-8-10-24(11-9-23)12-13-25-16-20-27(21-17-25)26-18-14-22(6-4-2)15-19-26/h8-11,16-17,20-22,26H,3-7,14-15,18-19H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
1-butyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 358.57 g/mol, XLogP of 7.50, 6 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-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 632157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).