5-(4-hexylcyclohexyl)-2-methoxybenzonitrile

C20H29NO — CID 141494604

IUPAC5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
SMILESCCCCCCC1CCC(c2ccc(OC)c(C#N)c2)CC1
InChIInChI=1S/C20H29NO/c1-3-4-5-6-7-16-8-10-17(11-9-16)18-12-13-20(22-2)19(14-18)15-21/h12-14,16-17H,3-11H2,1-2H3
InChIKeyHIAPDKQJLJHFJG-UHFFFAOYSA-N
MW299.46 g/mol
LogP5.81
Rot. Bonds7

About 5-(4-hexylcyclohexyl)-2-methoxybenzonitrile

5-(4-hexylcyclohexyl)-2-methoxybenzonitrile (PubChem CID 141494604) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 5-(4-hexylcyclohexyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
PubChem CID141494604
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
SMILESCCCCCCC1CCC(c2ccc(OC)c(C#N)c2)CC1
InChIInChI=1S/C20H29NO/c1-3-4-5-6-7-16-8-10-17(11-9-16)18-12-13-20(22-2)19(14-18)15-21/h12-14,16-17H,3-11H2,1-2H3
InChIKeyHIAPDKQJLJHFJG-UHFFFAOYSA-N
XLogP5.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-(4-nonylcyclohexyl)benzonitrile
CID 141494504
5-(4-decylcyclohexyl)-2-hydroxybenzonitrile
CID 141494598
[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961393
(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile
CID 141494259
5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile
CID 18646809
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
CID 139675581
4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexylcyclohexyl)-2-methoxybenzonitrile?
The IUPAC name of 5-(4-hexylcyclohexyl)-2-methoxybenzonitrile (CID 141494604) is 5-(4-hexylcyclohexyl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(4-hexylcyclohexyl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(4-hexylcyclohexyl)-2-methoxybenzonitrile is CCCCCCC1CCC(c2ccc(OC)c(C#N)c2)CC1.
What is the InChIKey of 5-(4-hexylcyclohexyl)-2-methoxybenzonitrile?
The InChIKey is HIAPDKQJLJHFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-3-4-5-6-7-16-8-10-17(11-9-16)18-12-13-20(22-2)19(14-18)15-21/h12-14,16-17H,3-11H2,1-2H3.
What are the key properties of 5-(4-hexylcyclohexyl)-2-methoxybenzonitrile?
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile has a molecular weight of 299.46 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexylcyclohexyl)-2-methoxybenzonitrile is sourced from PubChem (CID 141494604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).