(2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid

C8H13NO4 — CID 21248939

IUPAC(2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
SMILESCC(=O)/C(=N/OC(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)/b9-6-
InChIKeySYIMGMTVRDKLQY-TWGQIWQCSA-N
MW187.19 g/mol
LogP0.83
Rot. Bonds3

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

(2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid (PubChem CID 21248939) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
PubChem CID21248939
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
SMILESCC(=O)/C(=N/OC(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)/b9-6-
InChIKeySYIMGMTVRDKLQY-TWGQIWQCSA-N
XLogP0.83
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid?
The IUPAC name of (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid (CID 21248939) is (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid.
What is the SMILES notation for (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid?
The canonical SMILES for (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid is CC(=O)/C(=N/OC(C)(C)C)C(=O)O.
What is the InChIKey of (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid?
The InChIKey is SYIMGMTVRDKLQY-TWGQIWQCSA-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)/b9-6-.
What are the key properties of (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid?
(2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid is sourced from PubChem (CID 21248939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).