2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid

C8H13NO4 — CID 56624878

IUPAC2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
SMILESCC(=O)C(=NOC(C)(C)C)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(10)6(7(11)12)9-13-8(2,3)4/h1-4H3,(H,11,12)
InChIKeySYIMGMTVRDKLQY-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.70
Rot. Bonds4

About 2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid

2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid (PubChem CID 56624878) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
PubChem CID56624878
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
SMILESCC(=O)C(=NOC(C)(C)C)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(10)6(7(11)12)9-13-8(2,3)4/h1-4H3,(H,11,12)
InChIKeySYIMGMTVRDKLQY-UHFFFAOYSA-N
XLogP1.70
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity249

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-Methoxyimino-3-oxobutyric acid, 1,1-dimethylethyl ester
CID 6420338
2-Methoxyimino-3-oxobutyric acid tert-butyl ester
CID 6420697
(Z)-2-methoxyimino-3-oxo-butyric acid
CID 12961155
(Z)-2-(Methoxyimino)-3-oxo-butanoic Acid
CID 12961156
(2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid
CID 21248860
(2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
CID 21248939
(2Z)-2-methoxyimino-3-oxopentanoic acid
CID 23522069
Tert-butyl 2-methoxyimino-3-oxobutyrate
CID 54110352
2-Methoxyimino-3-oxobutyric acid
CID 54183495
2-Acetyloxyimino-3-oxobutanoic acid
CID 54488999
3-Oxo-2-propan-2-yloxyiminobutanoic acid
CID 56606536
(2Z)-2-methoxyimino-3-oxobutanoic acid;yttrium
CID 59676236

Frequently Asked Questions

What is the IUPAC name of 2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid?
The IUPAC name of 2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid (CID 56624878) is 2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid.
What is the SMILES notation for 2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid?
The canonical SMILES for 2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid is CC(=O)C(=NOC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid?
The InChIKey is SYIMGMTVRDKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(10)6(7(11)12)9-13-8(2,3)4/h1-4H3,(H,11,12).
What are the key properties of 2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid?
2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid has a molecular weight of 187.19 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-Methylpropan-2-yl)oxyimino]-3-oxobutanoic acid is sourced from PubChem (CID 56624878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).