1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene

C26H32 — CID 631287

IUPAC1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(CC)cc3)cc2)CC1
InChIInChI=1S/C26H32/c1-3-5-6-22-13-17-25(18-14-22)26-19-15-24(16-20-26)12-11-23-9-7-21(4-2)8-10-23/h7-10,15-16,19-20,22,25H,3-6,13-14,17-18H2,1-2H3
InChIKeyBDSXIVVOFMLFSM-UHFFFAOYSA-N
MW344.54 g/mol
LogP7.11
Rot. Bonds5

About 1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene

1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene (PubChem CID 631287) has the molecular formula C26H32 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene
PubChem CID631287
Molecular FormulaC26H32
Molecular Weight344.54 g/mol
Exact Mass344.25
IUPAC Name1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(CC)cc3)cc2)CC1
InChIInChI=1S/C26H32/c1-3-5-6-22-13-17-25(18-14-22)26-19-15-24(16-20-26)12-11-23-9-7-21(4-2)8-10-23/h7-10,15-16,19-20,22,25H,3-6,13-14,17-18H2,1-2H3
InChIKeyBDSXIVVOFMLFSM-UHFFFAOYSA-N
XLogP7.11
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 ≤ 57.11
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-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene?
The IUPAC name of 1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene (CID 631287) is 1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene is CCCCC1CCC(c2ccc(C#Cc3ccc(CC)cc3)cc2)CC1.
What is the InChIKey of 1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene?
The InChIKey is BDSXIVVOFMLFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32/c1-3-5-6-22-13-17-25(18-14-22)26-19-15-24(16-20-26)12-11-23-9-7-21(4-2)8-10-23/h7-10,15-16,19-20,22,25H,3-6,13-14,17-18H2,1-2H3.
What are the key properties of 1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene?
1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene has a molecular weight of 344.54 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexyl)-4-[2-(4-ethylphenyl)ethynyl]benzene is sourced from PubChem (CID 631287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).