3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate

C12H15NO8 — CID 87620797

IUPAC3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate
SMILESCC(=O)CC(=O)OC(=O)CC/C(=N/O)OC(=O)CC(C)=O
InChIInChI=1S/C12H15NO8/c1-7(14)5-11(17)20-9(13-19)3-4-10(16)21-12(18)6-8(2)15/h19H,3-6H2,1-2H3/b13-9-
InChIKeyGDFUEWSXISXIEL-LCYFTJDESA-N
MW301.25 g/mol
LogP0.13
Rot. Bonds7

About 3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate

3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate (PubChem CID 87620797) has the molecular formula C12H15NO8 and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate.

Molecular Properties

Compound Name3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate
PubChem CID87620797
Molecular FormulaC12H15NO8
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Name3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate
SMILESCC(=O)CC(=O)OC(=O)CC/C(=N/O)OC(=O)CC(C)=O
InChIInChI=1S/C12H15NO8/c1-7(14)5-11(17)20-9(13-19)3-4-10(16)21-12(18)6-8(2)15/h19H,3-6H2,1-2H3/b13-9-
InChIKeyGDFUEWSXISXIEL-LCYFTJDESA-N
XLogP0.13
TPSA136.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate?
The IUPAC name of 3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate (CID 87620797) is 3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate.
What is the SMILES notation for 3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate?
The canonical SMILES for 3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate is CC(=O)CC(=O)OC(=O)CC/C(=N/O)OC(=O)CC(C)=O.
What is the InChIKey of 3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate?
The InChIKey is GDFUEWSXISXIEL-LCYFTJDESA-N. The full InChI is InChI=1S/C12H15NO8/c1-7(14)5-11(17)20-9(13-19)3-4-10(16)21-12(18)6-8(2)15/h19H,3-6H2,1-2H3/b13-9-.
What are the key properties of 3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate?
3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate has a molecular weight of 301.25 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoyl (4Z)-4-hydroxyimino-4-(3-oxobutanoyloxy)butanoate is sourced from PubChem (CID 87620797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).