4-(5-cyano-2-methylphenoxy)butanoic acid

C12H13NO3 — CID 107654879

IUPAC4-(5-cyano-2-methylphenoxy)butanoic acid
SMILESCc1ccc(C#N)cc1OCCCC(=O)O
InChIInChI=1S/C12H13NO3/c1-9-4-5-10(8-13)7-11(9)16-6-2-3-12(14)15/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyJYVQDIDKWFYVCK-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.11
Rot. Bonds5

About 4-(5-cyano-2-methylphenoxy)butanoic acid

4-(5-cyano-2-methylphenoxy)butanoic acid (PubChem CID 107654879) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(5-cyano-2-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(5-cyano-2-methylphenoxy)butanoic acid
PubChem CID107654879
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-(5-cyano-2-methylphenoxy)butanoic acid
SMILESCc1ccc(C#N)cc1OCCCC(=O)O
InChIInChI=1S/C12H13NO3/c1-9-4-5-10(8-13)7-11(9)16-6-2-3-12(14)15/h4-5,7H,2-3,6H2,1H3,(H,14,15)
InChIKeyJYVQDIDKWFYVCK-UHFFFAOYSA-N
XLogP2.11
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
CID 107661811
7-(4-cyano-2-methylanilino)heptanoic acid
CID 54934556
N-(2-cyanoethyl)-3-(5-cyano-2-methylphenoxy)-N-methylpropanamide
CID 107658067
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
3-(2-bromo-4-cyanophenoxy)propanoic acid
CID 175668379
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
2-(5-cyano-2-methylphenoxy)acetohydrazide
CID 107661565
3-aminooxy-4-methylbenzonitrile
CID 130500377

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-2-methylphenoxy)butanoic acid?
The IUPAC name of 4-(5-cyano-2-methylphenoxy)butanoic acid (CID 107654879) is 4-(5-cyano-2-methylphenoxy)butanoic acid.
What is the SMILES notation for 4-(5-cyano-2-methylphenoxy)butanoic acid?
The canonical SMILES for 4-(5-cyano-2-methylphenoxy)butanoic acid is Cc1ccc(C#N)cc1OCCCC(=O)O.
What is the InChIKey of 4-(5-cyano-2-methylphenoxy)butanoic acid?
The InChIKey is JYVQDIDKWFYVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9-4-5-10(8-13)7-11(9)16-6-2-3-12(14)15/h4-5,7H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 4-(5-cyano-2-methylphenoxy)butanoic acid?
4-(5-cyano-2-methylphenoxy)butanoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-2-methylphenoxy)butanoic acid is sourced from PubChem (CID 107654879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).