(2E)-2-hydroxyimino-3-methylbutanoic acid

C5H9NO3 — CID 13012724

IUPAC(2E)-2-hydroxyimino-3-methylbutanoic acid
SMILESCC(C)/C(=N\O)C(=O)O
InChIInChI=1S/C5H9NO3/c1-3(2)4(6-9)5(7)8/h3,9H,1-2H3,(H,7,8)/b6-4+
InChIKeyJYHQOIVLTCQKRQ-GQCTYLIASA-N
MW131.13 g/mol
LogP0.56
Rot. Bonds2

About (2E)-2-hydroxyimino-3-methylbutanoic acid

(2E)-2-hydroxyimino-3-methylbutanoic acid (PubChem CID 13012724) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-3-methylbutanoic acid.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-3-methylbutanoic acid
PubChem CID13012724
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name(2E)-2-hydroxyimino-3-methylbutanoic acid
SMILESCC(C)/C(=N\O)C(=O)O
InChIInChI=1S/C5H9NO3/c1-3(2)4(6-9)5(7)8/h3,9H,1-2H3,(H,7,8)/b6-4+
InChIKeyJYHQOIVLTCQKRQ-GQCTYLIASA-N
XLogP0.56
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-3-methylbutanoic acid?
The IUPAC name of (2E)-2-hydroxyimino-3-methylbutanoic acid (CID 13012724) is (2E)-2-hydroxyimino-3-methylbutanoic acid.
What is the SMILES notation for (2E)-2-hydroxyimino-3-methylbutanoic acid?
The canonical SMILES for (2E)-2-hydroxyimino-3-methylbutanoic acid is CC(C)/C(=N\O)C(=O)O.
What is the InChIKey of (2E)-2-hydroxyimino-3-methylbutanoic acid?
The InChIKey is JYHQOIVLTCQKRQ-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO3/c1-3(2)4(6-9)5(7)8/h3,9H,1-2H3,(H,7,8)/b6-4+.
What are the key properties of (2E)-2-hydroxyimino-3-methylbutanoic acid?
(2E)-2-hydroxyimino-3-methylbutanoic acid has a molecular weight of 131.13 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-3-methylbutanoic acid is sourced from PubChem (CID 13012724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).