4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid

C13H15NO2 — CID 117049603

IUPAC4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(C)(CCC#N)C(=O)O
InChIInChI=1S/C13H15NO2/c1-10-6-3-4-7-11(10)13(2,12(15)16)8-5-9-14/h3-4,6-7H,5,8H2,1-2H3,(H,15,16)
InChIKeyOAFRVVQHBJRGQK-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.64
Rot. Bonds4

About 4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid

4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid (PubChem CID 117049603) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid
PubChem CID117049603
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(C)(CCC#N)C(=O)O
InChIInChI=1S/C13H15NO2/c1-10-6-3-4-7-11(10)13(2,12(15)16)8-5-9-14/h3-4,6-7H,5,8H2,1-2H3,(H,15,16)
InChIKeyOAFRVVQHBJRGQK-UHFFFAOYSA-N
XLogP2.64
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid
CID 142135678
2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid
CID 117049620
2-(2-chlorophenyl)-3-cyano-2-methylpropanoic acid
CID 117049468
4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid
CID 117049578
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
2-methyl-2-[2-(2-methylphenyl)phenyl]butanoic acid
CID 175208086
4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile
CID 21396491
(2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile
CID 101449704
3,3-difluoro-3-(2-methylphenyl)propanoic acid
CID 84669252
2-(2-hydroxyphenyl)-2-methylbutanoic acid
CID 83830636
5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile
CID 113346785

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid?
The IUPAC name of 4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid (CID 117049603) is 4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid.
What is the SMILES notation for 4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid?
The canonical SMILES for 4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid is Cc1ccccc1C(C)(CCC#N)C(=O)O.
What is the InChIKey of 4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid?
The InChIKey is OAFRVVQHBJRGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-6-3-4-7-11(10)13(2,12(15)16)8-5-9-14/h3-4,6-7H,5,8H2,1-2H3,(H,15,16).
What are the key properties of 4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid?
4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 117049603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).