4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile

C23H33NO — CID 67863615

IUPAC4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
SMILESCCCCCCCC1CCC(/C=C/COc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H33NO/c1-2-3-4-5-6-8-20-10-12-21(13-11-20)9-7-18-25-23-16-14-22(19-24)15-17-23/h7,9,14-17,20-21H,2-6,8,10-13,18H2,1H3/b9-7+
InChIKeySVFCDFXETLAUPA-VQHVLOKHSA-N
MW339.52 g/mol
LogP6.66
Rot. Bonds10

About 4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile

4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile (PubChem CID 67863615) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is 4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
PubChem CID67863615
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
SMILESCCCCCCCC1CCC(/C=C/COc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H33NO/c1-2-3-4-5-6-8-20-10-12-21(13-11-20)9-7-18-25-23-16-14-22(19-24)15-17-23/h7,9,14-17,20-21H,2-6,8,10-13,18H2,1H3/b9-7+
InChIKeySVFCDFXETLAUPA-VQHVLOKHSA-N
XLogP6.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 57271529
1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 67864376
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 19818111
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
CID 67786658
5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765
1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene
CID 173390578
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
1-hexyl-4-[3-[3-(4-hexylcyclohexyl)prop-2-enoxy]prop-1-enyl]cyclohexane
CID 67946262
(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67945830

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile?
The IUPAC name of 4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile (CID 67863615) is 4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile?
The canonical SMILES for 4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile is CCCCCCCC1CCC(/C=C/COc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile?
The InChIKey is SVFCDFXETLAUPA-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H33NO/c1-2-3-4-5-6-8-20-10-12-21(13-11-20)9-7-18-25-23-16-14-22(19-24)15-17-23/h7,9,14-17,20-21H,2-6,8,10-13,18H2,1H3/b9-7+.
What are the key properties of 4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile?
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile has a molecular weight of 339.52 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile is sourced from PubChem (CID 67863615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).