(2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid

C7H11NO4 — CID 21248860

IUPAC(2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid
SMILESCC(=O)/C(=N/OC(C)C)C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(2)12-8-6(5(3)9)7(10)11/h4H,1-3H3,(H,10,11)/b8-6-
InChIKeyOCQBSWBBGQZJCG-VURMDHGXSA-N
MW173.17 g/mol
LogP0.44
Rot. Bonds4

About (2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid

(2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid (PubChem CID 21248860) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid.

Molecular Properties

Compound Name(2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid
PubChem CID21248860
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid
SMILESCC(=O)/C(=N/OC(C)C)C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(2)12-8-6(5(3)9)7(10)11/h4H,1-3H3,(H,10,11)/b8-6-
InChIKeyOCQBSWBBGQZJCG-VURMDHGXSA-N
XLogP0.44
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.44
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)-3-oxo-2-propan-2-yloxyiminobutanoic acid?
The IUPAC name of (2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid (CID 21248860) is (2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid.
What is the SMILES notation for (2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid?
The canonical SMILES for (2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid is CC(=O)/C(=N/OC(C)C)C(=O)O.
What is the InChIKey of (2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid?
The InChIKey is OCQBSWBBGQZJCG-VURMDHGXSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(2)12-8-6(5(3)9)7(10)11/h4H,1-3H3,(H,10,11)/b8-6-.
What are the key properties of (2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid?
(2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid has a molecular weight of 173.17 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-propan-2-yloxyiminobutanoic acid is sourced from PubChem (CID 21248860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).