1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene

C26H32 — CID 142640420

IUPAC1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccccc2C#CC(C)Cc2ccccc2)CC1
InChIInChI=1S/C26H32/c1-3-9-22-15-18-25(19-16-22)26-13-8-7-12-24(26)17-14-21(2)20-23-10-5-4-6-11-23/h4-8,10-13,21-22,25H,3,9,15-16,18-20H2,1-2H3
InChIKeyCONYJJKWOQZSQW-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.99
Rot. Bonds5

About 1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene

1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene (PubChem CID 142640420) has the molecular formula C26H32 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene
PubChem CID142640420
Molecular FormulaC26H32
Molecular Weight344.54 g/mol
Exact Mass344.25
IUPAC Name1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccccc2C#CC(C)Cc2ccccc2)CC1
InChIInChI=1S/C26H32/c1-3-9-22-15-18-25(19-16-22)26-13-8-7-12-24(26)17-14-21(2)20-23-10-5-4-6-11-23/h4-8,10-13,21-22,25H,3,9,15-16,18-20H2,1-2H3
InChIKeyCONYJJKWOQZSQW-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.99
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-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene (CID 142640420) is 1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccccc2C#CC(C)Cc2ccccc2)CC1.
What is the InChIKey of 1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene?
The InChIKey is CONYJJKWOQZSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32/c1-3-9-22-15-18-25(19-16-22)26-13-8-7-12-24(26)17-14-21(2)20-23-10-5-4-6-11-23/h4-8,10-13,21-22,25H,3,9,15-16,18-20H2,1-2H3.
What are the key properties of 1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene?
1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene has a molecular weight of 344.54 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 142640420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).