3-cyano-2-ethyl-3-hydroxybutanoic acid

C7H11NO3 — CID 174847325

IUPAC3-cyano-2-ethyl-3-hydroxybutanoic acid
SMILESCCC(C(=O)O)C(C)(O)C#N
InChIInChI=1S/C7H11NO3/c1-3-5(6(9)10)7(2,11)4-8/h5,11H,3H2,1-2H3,(H,9,10)
InChIKeyJJGFWXHHSLUCAJ-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.37
Rot. Bonds3

About 3-cyano-2-ethyl-3-hydroxybutanoic acid

3-cyano-2-ethyl-3-hydroxybutanoic acid (PubChem CID 174847325) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-cyano-2-ethyl-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-cyano-2-ethyl-3-hydroxybutanoic acid
PubChem CID174847325
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name3-cyano-2-ethyl-3-hydroxybutanoic acid
SMILESCCC(C(=O)O)C(C)(O)C#N
InChIInChI=1S/C7H11NO3/c1-3-5(6(9)10)7(2,11)4-8/h5,11H,3H2,1-2H3,(H,9,10)
InChIKeyJJGFWXHHSLUCAJ-UHFFFAOYSA-N
XLogP0.37
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-cyano-3-ethyl-2-propylbutanedioic acid
CID 151105351
2-ethyl-3-hydroxy-3,4-dimethylpentanoic acid
CID 62487077
2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid
CID 20669294
3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid
CID 175015418
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2,2-dihydroxypropanoic acid;(2R)-2,3-dihydroxypropanoic acid
CID 159861269
3-(4-ethoxyphenyl)-2-ethyl-3-hydroxybutanoic acid
CID 55139482
2,3-diethyl-3-hydroxyheptanoic acid
CID 57207381
(2R)-2-hydroxy-2,3-dimethylbutanenitrile
CID 12650901
2-cyano-2-ethyl-3-oxobutanoic acid
CID 18464143
4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one
CID 131848438

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-ethyl-3-hydroxybutanoic acid?
The IUPAC name of 3-cyano-2-ethyl-3-hydroxybutanoic acid (CID 174847325) is 3-cyano-2-ethyl-3-hydroxybutanoic acid.
What is the SMILES notation for 3-cyano-2-ethyl-3-hydroxybutanoic acid?
The canonical SMILES for 3-cyano-2-ethyl-3-hydroxybutanoic acid is CCC(C(=O)O)C(C)(O)C#N.
What is the InChIKey of 3-cyano-2-ethyl-3-hydroxybutanoic acid?
The InChIKey is JJGFWXHHSLUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-5(6(9)10)7(2,11)4-8/h5,11H,3H2,1-2H3,(H,9,10).
What are the key properties of 3-cyano-2-ethyl-3-hydroxybutanoic acid?
3-cyano-2-ethyl-3-hydroxybutanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-ethyl-3-hydroxybutanoic acid is sourced from PubChem (CID 174847325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).