4-(4-octylcyclohexen-1-yl)benzonitrile

C21H29N — CID 70571980

IUPAC4-(4-octylcyclohexen-1-yl)benzonitrile
SMILESCCCCCCCCC1CC=C(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H29N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h11-13,15-16,18H,2-10,14H2,1H3
InChIKeyFTIDCJQEXSAINH-UHFFFAOYSA-N
MW295.47 g/mol
LogP6.49
Rot. Bonds8

About 4-(4-octylcyclohexen-1-yl)benzonitrile

4-(4-octylcyclohexen-1-yl)benzonitrile (PubChem CID 70571980) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is 4-(4-octylcyclohexen-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-octylcyclohexen-1-yl)benzonitrile
PubChem CID70571980
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Name4-(4-octylcyclohexen-1-yl)benzonitrile
SMILESCCCCCCCCC1CC=C(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H29N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h11-13,15-16,18H,2-10,14H2,1H3
InChIKeyFTIDCJQEXSAINH-UHFFFAOYSA-N
XLogP6.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-butylcyclohexen-1-yl)benzonitrile
CID 575809
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
4-(4-heptylcyclohexen-1-yl)benzenethiol
CID 173376322
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
1-(4-hexylcyclohexen-1-yl)-4-propylbenzene
CID 54541289
1-(4-pentylcyclohexen-1-yl)-4-phenylbenzene
CID 5135294
1-(4-butylcyclohexen-1-yl)-4-hexylbenzene
CID 54268995
1-(4-butylcyclohexen-1-yl)-4-(4-nonylcyclohexyl)benzene
CID 20538204
4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
CID 19988290
1-[4-(2-methylbutyl)cyclohexen-1-yl]-4-[4-(4-pentylcyclohexen-1-yl)phenyl]benzene
CID 20538151

Frequently Asked Questions

What is the IUPAC name of 4-(4-octylcyclohexen-1-yl)benzonitrile?
The IUPAC name of 4-(4-octylcyclohexen-1-yl)benzonitrile (CID 70571980) is 4-(4-octylcyclohexen-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-octylcyclohexen-1-yl)benzonitrile?
The canonical SMILES for 4-(4-octylcyclohexen-1-yl)benzonitrile is CCCCCCCCC1CC=C(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-(4-octylcyclohexen-1-yl)benzonitrile?
The InChIKey is FTIDCJQEXSAINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h11-13,15-16,18H,2-10,14H2,1H3.
What are the key properties of 4-(4-octylcyclohexen-1-yl)benzonitrile?
4-(4-octylcyclohexen-1-yl)benzonitrile has a molecular weight of 295.47 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octylcyclohexen-1-yl)benzonitrile is sourced from PubChem (CID 70571980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).