4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile

C22H31NO — CID 19768986

IUPAC4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile
SMILESCCCC/C=C/CCOCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H31NO/c1-2-3-4-5-6-7-16-24-18-20-10-14-22(15-11-20)21-12-8-19(17-23)9-13-21/h5-6,8-9,12-13,20,22H,2-4,7,10-11,14-16,18H2,1H3/b6-5+
InChIKeyVXMWPXCBNRKNMM-AATRIKPKSA-N
MW325.50 g/mol
LogP5.99
Rot. Bonds9

About 4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile

4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile (PubChem CID 19768986) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile
PubChem CID19768986
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile
SMILESCCCC/C=C/CCOCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H31NO/c1-2-3-4-5-6-7-16-24-18-20-10-14-22(15-11-20)21-12-8-19(17-23)9-13-21/h5-6,8-9,12-13,20,22H,2-4,7,10-11,14-16,18H2,1H3/b6-5+
InChIKeyVXMWPXCBNRKNMM-AATRIKPKSA-N
XLogP5.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.99
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-[4-[3-[(E)-hept-2-enoxy]propyl]cyclohexyl]benzonitrile
CID 19769022
4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile
CID 15051351
4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
CID 18651078
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694
4-[4-[2-[(E)-oct-5-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19768969
4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19769013
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile
CID 57123076
4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile
CID 57048953
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[4-(ethenoxymethyl)cyclohexyl]benzonitrile
CID 18651101

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile (CID 19768986) is 4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile is CCCC/C=C/CCOCC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile?
The InChIKey is VXMWPXCBNRKNMM-AATRIKPKSA-N. The full InChI is InChI=1S/C22H31NO/c1-2-3-4-5-6-7-16-24-18-20-10-14-22(15-11-20)21-12-8-19(17-23)9-13-21/h5-6,8-9,12-13,20,22H,2-4,7,10-11,14-16,18H2,1H3/b6-5+.
What are the key properties of 4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile?
4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile has a molecular weight of 325.50 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19768986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).