4-(1-pent-4-enylcyclohexyl)benzonitrile

C18H23N — CID 19380449

IUPAC4-(1-pent-4-enylcyclohexyl)benzonitrile
SMILESC=CCCCC1(c2ccc(C#N)cc2)CCCCC1
InChIInChI=1S/C18H23N/c1-2-3-5-12-18(13-6-4-7-14-18)17-10-8-16(15-19)9-11-17/h2,8-11H,1,3-7,12-14H2
InChIKeyXNDGXLJVKYEOJW-UHFFFAOYSA-N
MW253.39 g/mol
LogP5.12
Rot. Bonds5

About 4-(1-pent-4-enylcyclohexyl)benzonitrile

4-(1-pent-4-enylcyclohexyl)benzonitrile (PubChem CID 19380449) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-(1-pent-4-enylcyclohexyl)benzonitrile.

Molecular Properties

Compound Name4-(1-pent-4-enylcyclohexyl)benzonitrile
PubChem CID19380449
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name4-(1-pent-4-enylcyclohexyl)benzonitrile
SMILESC=CCCCC1(c2ccc(C#N)cc2)CCCCC1
InChIInChI=1S/C18H23N/c1-2-3-5-12-18(13-6-4-7-14-18)17-10-8-16(15-19)9-11-17/h2,8-11H,1,3-7,12-14H2
InChIKeyXNDGXLJVKYEOJW-UHFFFAOYSA-N
XLogP5.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.39
LogP ≤ 55.12
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'}

Analyze 4-(1-pent-4-enylcyclohexyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(methoxymethyl)cyclopentyl]benzonitrile
CID 67480439
4-hex-5-enylbenzonitrile
CID 582246
4-[1-(aminomethyl)cyclopropyl]benzonitrile
CID 117276943
4-[1-[(E)-prop-1-enyl]cyclohexyl]benzonitrile
CID 19380392
1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126
4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
CID 18651078
4-(1-aminocyclobutyl)benzonitrile;hydrochloride
CID 71742690
4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile
CID 160955295
4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213795
4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile
CID 10015907
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(Z)-2-(1-methylcyclohexyl)ethenyl]benzonitrile
CID 138984836

Frequently Asked Questions

What is the IUPAC name of 4-(1-pent-4-enylcyclohexyl)benzonitrile?
The IUPAC name of 4-(1-pent-4-enylcyclohexyl)benzonitrile (CID 19380449) is 4-(1-pent-4-enylcyclohexyl)benzonitrile.
What is the SMILES notation for 4-(1-pent-4-enylcyclohexyl)benzonitrile?
The canonical SMILES for 4-(1-pent-4-enylcyclohexyl)benzonitrile is C=CCCCC1(c2ccc(C#N)cc2)CCCCC1.
What is the InChIKey of 4-(1-pent-4-enylcyclohexyl)benzonitrile?
The InChIKey is XNDGXLJVKYEOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N/c1-2-3-5-12-18(13-6-4-7-14-18)17-10-8-16(15-19)9-11-17/h2,8-11H,1,3-7,12-14H2.
What are the key properties of 4-(1-pent-4-enylcyclohexyl)benzonitrile?
4-(1-pent-4-enylcyclohexyl)benzonitrile has a molecular weight of 253.39 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pent-4-enylcyclohexyl)benzonitrile is sourced from PubChem (CID 19380449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).