4-hex-5-enylbenzonitrile

C13H15N — CID 582246

IUPAC4-hex-5-enylbenzonitrile
SMILESC=CCCCCc1ccc(C#N)cc1
InChIInChI=1S/C13H15N/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h2,7-10H,1,3-6H2
InChIKeyFMYDJPHTBGDCJH-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.46
Rot. Bonds5

About 4-hex-5-enylbenzonitrile

4-hex-5-enylbenzonitrile (PubChem CID 582246) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-hex-5-enylbenzonitrile.

Molecular Properties

Compound Name4-hex-5-enylbenzonitrile
PubChem CID582246
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name4-hex-5-enylbenzonitrile
SMILESC=CCCCCc1ccc(C#N)cc1
InChIInChI=1S/C13H15N/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h2,7-10H,1,3-6H2
InChIKeyFMYDJPHTBGDCJH-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile
CID 160955295
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
4-heptylbenzonitrile
CID 575863
1-hex-5-enyl-4-(4-methylphenyl)benzene
CID 59812350
4-tetradec-13-enylphenol
CID 157380665
1-fluoro-4-non-8-enylbenzene
CID 57222789
1-decyl-4-hex-5-enylbenzene
CID 91529966
1-hex-5-enyl-4-phenylbenzene
CID 59235470
1-decyl-4-oct-7-enylbenzene
CID 91553239
4-(5-aminopentyl)benzonitrile
CID 19004238

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-enylbenzonitrile?
The IUPAC name of 4-hex-5-enylbenzonitrile (CID 582246) is 4-hex-5-enylbenzonitrile.
What is the SMILES notation for 4-hex-5-enylbenzonitrile?
The canonical SMILES for 4-hex-5-enylbenzonitrile is C=CCCCCc1ccc(C#N)cc1.
What is the InChIKey of 4-hex-5-enylbenzonitrile?
The InChIKey is FMYDJPHTBGDCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h2,7-10H,1,3-6H2.
What are the key properties of 4-hex-5-enylbenzonitrile?
4-hex-5-enylbenzonitrile has a molecular weight of 185.27 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-enylbenzonitrile is sourced from PubChem (CID 582246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).