4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile

C18H23NO — CID 15051351

IUPAC4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile
SMILESC=CCCOCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23NO/c1-2-3-12-20-14-16-6-10-18(11-7-16)17-8-4-15(13-19)5-9-17/h2,4-5,8-9,16,18H,1,3,6-7,10-12,14H2
InChIKeyAFHRJXNEDVJBLZ-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.42
Rot. Bonds6

About 4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile

4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile (PubChem CID 15051351) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile
PubChem CID15051351
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile
SMILESC=CCCOCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23NO/c1-2-3-12-20-14-16-6-10-18(11-7-16)17-8-4-15(13-19)5-9-17/h2,4-5,8-9,16,18H,1,3,6-7,10-12,14H2
InChIKeyAFHRJXNEDVJBLZ-UHFFFAOYSA-N
XLogP4.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.42
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-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
CID 18651078
4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile
CID 19768986
4-[4-(ethenoxymethyl)cyclohexyl]benzonitrile
CID 18651101
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile
CID 18651102
4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19769013
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694
1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene
CID 70504611
4-[4-[2-[(E)-oct-5-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19768969
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
4-[4-(3-fluoroprop-2-enyl)cyclohexyl]benzonitrile
CID 54020861

Frequently Asked Questions

What is the IUPAC name of 4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile (CID 15051351) is 4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile is C=CCCOCC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile?
The InChIKey is AFHRJXNEDVJBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-2-3-12-20-14-16-6-10-18(11-7-16)17-8-4-15(13-19)5-9-17/h2,4-5,8-9,16,18H,1,3,6-7,10-12,14H2.
What are the key properties of 4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile?
4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile has a molecular weight of 269.39 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 15051351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).