4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile

C25H31N — CID 18657173

IUPAC4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
SMILESCCC1CCC(C2CCC(/C=C/C#Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H31N/c1-2-20-11-15-24(16-12-20)25-17-13-22(14-18-25)6-4-3-5-21-7-9-23(19-26)10-8-21/h4,6-10,20,22,24-25H,2,11-18H2,1H3/b6-4+
InChIKeyQEXCYQQGPFBOPD-GQCTYLIASA-N
MW345.53 g/mol
LogP6.49
Rot. Bonds3

About 4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile

4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile (PubChem CID 18657173) has the molecular formula C25H31N and a molecular weight of 345.53 g/mol. Its IUPAC name is 4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
PubChem CID18657173
Molecular FormulaC25H31N
Molecular Weight345.53 g/mol
Exact Mass345.25
IUPAC Name4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
SMILESCCC1CCC(C2CCC(/C=C/C#Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C25H31N/c1-2-20-11-15-24(16-12-20)25-17-13-22(14-18-25)6-4-3-5-21-7-9-23(19-26)10-8-21/h4,6-10,20,22,24-25H,2,11-18H2,1H3/b6-4+
InChIKeyQEXCYQQGPFBOPD-GQCTYLIASA-N
XLogP6.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
The IUPAC name of 4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile (CID 18657173) is 4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile.
What is the SMILES notation for 4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
The canonical SMILES for 4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile is CCC1CCC(C2CCC(/C=C/C#Cc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
The InChIKey is QEXCYQQGPFBOPD-GQCTYLIASA-N. The full InChI is InChI=1S/C25H31N/c1-2-20-11-15-24(16-12-20)25-17-13-22(14-18-25)6-4-3-5-21-7-9-23(19-26)10-8-21/h4,6-10,20,22,24-25H,2,11-18H2,1H3/b6-4+.
What are the key properties of 4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile has a molecular weight of 345.53 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile is sourced from PubChem (CID 18657173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).