methyl (3E)-3-hydroxyimino-2-methylbutanoate

C6H11NO3 — CID 22946398

IUPACmethyl (3E)-3-hydroxyimino-2-methylbutanoate
SMILESCOC(=O)C(C)/C(C)=N/O
InChIInChI=1S/C6H11NO3/c1-4(5(2)7-9)6(8)10-3/h4,9H,1-3H3/b7-5+
InChIKeyZQIFFEYFKFQVIS-FNORWQNLSA-N
MW145.16 g/mol
LogP0.65
Rot. Bonds2

About methyl (3E)-3-hydroxyimino-2-methylbutanoate

methyl (3E)-3-hydroxyimino-2-methylbutanoate (PubChem CID 22946398) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is methyl (3E)-3-hydroxyimino-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (3E)-3-hydroxyimino-2-methylbutanoate
PubChem CID22946398
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namemethyl (3E)-3-hydroxyimino-2-methylbutanoate
SMILESCOC(=O)C(C)/C(C)=N/O
InChIInChI=1S/C6H11NO3/c1-4(5(2)7-9)6(8)10-3/h4,9H,1-3H3/b7-5+
InChIKeyZQIFFEYFKFQVIS-FNORWQNLSA-N
XLogP0.65
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (3E)-3-hydroxyimino-2-methylbutanoate?
The IUPAC name of methyl (3E)-3-hydroxyimino-2-methylbutanoate (CID 22946398) is methyl (3E)-3-hydroxyimino-2-methylbutanoate.
What is the SMILES notation for methyl (3E)-3-hydroxyimino-2-methylbutanoate?
The canonical SMILES for methyl (3E)-3-hydroxyimino-2-methylbutanoate is COC(=O)C(C)/C(C)=N/O.
What is the InChIKey of methyl (3E)-3-hydroxyimino-2-methylbutanoate?
The InChIKey is ZQIFFEYFKFQVIS-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO3/c1-4(5(2)7-9)6(8)10-3/h4,9H,1-3H3/b7-5+.
What are the key properties of methyl (3E)-3-hydroxyimino-2-methylbutanoate?
methyl (3E)-3-hydroxyimino-2-methylbutanoate has a molecular weight of 145.16 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-hydroxyimino-2-methylbutanoate is sourced from PubChem (CID 22946398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).