2-(4-cyano-4-pentylcyclohexyl)benzoic acid

C19H25NO2 — CID 70441856

IUPAC2-(4-cyano-4-pentylcyclohexyl)benzoic acid
SMILESCCCCCC1(C#N)CCC(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C19H25NO2/c1-2-3-6-11-19(14-20)12-9-15(10-13-19)16-7-4-5-8-17(16)18(21)22/h4-5,7-8,15H,2-3,6,9-13H2,1H3,(H,21,22)
InChIKeyOQQIBVFWPQPZPO-UHFFFAOYSA-N
MW299.41 g/mol
LogP5.13
Rot. Bonds6

About 2-(4-cyano-4-pentylcyclohexyl)benzoic acid

2-(4-cyano-4-pentylcyclohexyl)benzoic acid (PubChem CID 70441856) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-(4-cyano-4-pentylcyclohexyl)benzoic acid.

Molecular Properties

Compound Name2-(4-cyano-4-pentylcyclohexyl)benzoic acid
PubChem CID70441856
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name2-(4-cyano-4-pentylcyclohexyl)benzoic acid
SMILESCCCCCC1(C#N)CCC(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C19H25NO2/c1-2-3-6-11-19(14-20)12-9-15(10-13-19)16-7-4-5-8-17(16)18(21)22/h4-5,7-8,15H,2-3,6,9-13H2,1H3,(H,21,22)
InChIKeyOQQIBVFWPQPZPO-UHFFFAOYSA-N
XLogP5.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 159861430
1-octyl-4-(2-phenyl-5-propylphenyl)cyclohexane-1-carbonitrile
CID 172853869
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
2-(4-pentylcyclohexyl)benzoic acid;1-phenylethane-1,1-diol
CID 175156296
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile
CID 18650665
2-(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl)benzoic acid
CID 54530011
4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid
CID 57307743
(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454
2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid
CID 174389310

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-4-pentylcyclohexyl)benzoic acid?
The IUPAC name of 2-(4-cyano-4-pentylcyclohexyl)benzoic acid (CID 70441856) is 2-(4-cyano-4-pentylcyclohexyl)benzoic acid.
What is the SMILES notation for 2-(4-cyano-4-pentylcyclohexyl)benzoic acid?
The canonical SMILES for 2-(4-cyano-4-pentylcyclohexyl)benzoic acid is CCCCCC1(C#N)CCC(c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-(4-cyano-4-pentylcyclohexyl)benzoic acid?
The InChIKey is OQQIBVFWPQPZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-3-6-11-19(14-20)12-9-15(10-13-19)16-7-4-5-8-17(16)18(21)22/h4-5,7-8,15H,2-3,6,9-13H2,1H3,(H,21,22).
What are the key properties of 2-(4-cyano-4-pentylcyclohexyl)benzoic acid?
2-(4-cyano-4-pentylcyclohexyl)benzoic acid has a molecular weight of 299.41 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-4-pentylcyclohexyl)benzoic acid is sourced from PubChem (CID 70441856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).