1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene

C26H32 — CID 631249

IUPAC1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C26H32/c1-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)8-14-24-13-7-20(2)19-21(24)3/h7,11-13,17-19,22,25H,4-6,9-10,15-16H2,1-3H3
InChIKeyKXYGCLVZIVFBDS-UHFFFAOYSA-N
MW344.54 g/mol
LogP7.17
Rot. Bonds4

About 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene

1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene (PubChem CID 631249) has the molecular formula C26H32 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene
PubChem CID631249
Molecular FormulaC26H32
Molecular Weight344.54 g/mol
Exact Mass344.25
IUPAC Name1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C26H32/c1-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)8-14-24-13-7-20(2)19-21(24)3/h7,11-13,17-19,22,25H,4-6,9-10,15-16H2,1-3H3
InChIKeyKXYGCLVZIVFBDS-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 57.17
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-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene?
The IUPAC name of 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene (CID 631249) is 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene is CCCCC1CCC(c2ccc(C#Cc3ccc(C)cc3C)cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene?
The InChIKey is KXYGCLVZIVFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32/c1-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)8-14-24-13-7-20(2)19-21(24)3/h7,11-13,17-19,22,25H,4-6,9-10,15-16H2,1-3H3.
What are the key properties of 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene?
1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene has a molecular weight of 344.54 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,4-dimethylbenzene is sourced from PubChem (CID 631249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).