3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid

C22H37NO2 — CID 57279431

IUPAC3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid
SMILESCCCCCC1(C2CC(C#N)CCC2C(C)CC(=O)O)CCCCC1
InChIInChI=1S/C22H37NO2/c1-3-4-6-11-22(12-7-5-8-13-22)20-15-18(16-23)9-10-19(20)17(2)14-21(24)25/h17-20H,3-15H2,1-2H3,(H,24,25)
InChIKeyIYHQLAMYCCPLAA-UHFFFAOYSA-N
MW347.54 g/mol
LogP6.18
Rot. Bonds8

About 3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid

3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid (PubChem CID 57279431) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid.

Molecular Properties

Compound Name3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid
PubChem CID57279431
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid
SMILESCCCCCC1(C2CC(C#N)CCC2C(C)CC(=O)O)CCCCC1
InChIInChI=1S/C22H37NO2/c1-3-4-6-11-22(12-7-5-8-13-22)20-15-18(16-23)9-10-19(20)17(2)14-21(24)25/h17-20H,3-15H2,1-2H3,(H,24,25)
InChIKeyIYHQLAMYCCPLAA-UHFFFAOYSA-N
XLogP6.18
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 56.18
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

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CID 24944726
[5-(5-Cyano-1-methyl-pentyl)-1-(1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid
CID 44381072
Cyclohexanevaleric acid, alpha,2,2,6-tetramethyl-beta-cyano-, sodium salt
CID 23693337
(1R,4aR,4bS,7S,8aS,10aS)-7-cyano-1-ethoxycarbonyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a-carboxylic acid
CID 70690934
2-Cyanobicyclo[2.2.2]octane-2-carboxylic acid
CID 132327918
4-[4-(2-Cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 67876344
1-[1-(2-Cyanoethyl)cyclohexyl]-4-[4-(3-fluoropropyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 67876350
2-(2-Cyanoethyl)adamantane-2-carboxylic acid
CID 125502333
2-Cyanoadamantane-2-carboxylic acid
CID 129757164
ethyl 2-(((1S,2S,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-yl)methyl)-4-methyl-2-cyanopentanoate
CID 169490565
3-Cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid
CID 3044455
2-Cyanobicyclo[2.2.2]octane-1-carboxylic acid
CID 5167406

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid?
The IUPAC name of 3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid (CID 57279431) is 3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid.
What is the SMILES notation for 3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid?
The canonical SMILES for 3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid is CCCCCC1(C2CC(C#N)CCC2C(C)CC(=O)O)CCCCC1.
What is the InChIKey of 3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid?
The InChIKey is IYHQLAMYCCPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-3-4-6-11-22(12-7-5-8-13-22)20-15-18(16-23)9-10-19(20)17(2)14-21(24)25/h17-20H,3-15H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid?
3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid has a molecular weight of 347.54 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid is sourced from PubChem (CID 57279431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).