4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile

C21H29NO — CID 67858965

IUPAC4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile
SMILESCCC/C=C/OC(CC)C1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H29NO/c1-3-5-6-15-23-21(4-2)20-13-11-19(12-14-20)18-9-7-17(16-22)8-10-18/h6-10,15,19-21H,3-5,11-14H2,1-2H3/b15-6+
InChIKeyLVXFZRVMDFJFMF-GIDUJCDVSA-N
MW311.47 g/mol
LogP5.94
Rot. Bonds7

About 4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile

4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile (PubChem CID 67858965) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile
PubChem CID67858965
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile
SMILESCCC/C=C/OC(CC)C1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H29NO/c1-3-5-6-15-23-21(4-2)20-13-11-19(12-14-20)18-9-7-17(16-22)8-10-18/h6-10,15,19-21H,3-5,11-14H2,1-2H3/b15-6+
InChIKeyLVXFZRVMDFJFMF-GIDUJCDVSA-N
XLogP5.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile
CID 57123076
4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile
CID 57048953
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
4-[4-(3-methylpentyl)cyclohexyl]benzonitrile
CID 22755305
4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile
CID 19768986
4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile
CID 21318379
4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
CID 21318431
4-[4-[3-[(E)-hept-2-enoxy]propyl]cyclohexyl]benzonitrile
CID 19769022
4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile
CID 19695304
4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile (CID 67858965) is 4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile is CCC/C=C/OC(CC)C1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile?
The InChIKey is LVXFZRVMDFJFMF-GIDUJCDVSA-N. The full InChI is InChI=1S/C21H29NO/c1-3-5-6-15-23-21(4-2)20-13-11-19(12-14-20)18-9-7-17(16-22)8-10-18/h6-10,15,19-21H,3-5,11-14H2,1-2H3/b15-6+.
What are the key properties of 4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile?
4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile has a molecular weight of 311.47 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 67858965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).