(3-hydroxyimino-2-oxobutyl) acetate

C6H9NO4 — CID 131227910

IUPAC(3-hydroxyimino-2-oxobutyl) acetate
SMILESCC(=O)OCC(=O)C(C)=NO
InChIInChI=1S/C6H9NO4/c1-4(7-10)6(9)3-11-5(2)8/h10H,3H2,1-2H3
InChIKeyBXGKUESJDRZOMO-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.03
Rot. Bonds3

About (3-hydroxyimino-2-oxobutyl) acetate

(3-hydroxyimino-2-oxobutyl) acetate (PubChem CID 131227910) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (3-hydroxyimino-2-oxobutyl) acetate.

Molecular Properties

Compound Name(3-hydroxyimino-2-oxobutyl) acetate
PubChem CID131227910
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(3-hydroxyimino-2-oxobutyl) acetate
SMILESCC(=O)OCC(=O)C(C)=NO
InChIInChI=1S/C6H9NO4/c1-4(7-10)6(9)3-11-5(2)8/h10H,3H2,1-2H3
InChIKeyBXGKUESJDRZOMO-UHFFFAOYSA-N
XLogP-0.03
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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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Related Compounds

(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
(4Z)-4-hydroxyimino-3-oxopentanamide
CID 21312506
2-oxopropyl acetate;bis(vanadium)
CID 175077929
methanol;2-oxopropyl acetate
CID 174729097
tert-butyl 3-acetyloxy-2-oxopropanoate
CID 172764562
bis(2-acetyloxyacetic acid);palladium
CID 156697217
ethyl 2-hydroxyiminopropanoate
CID 6399798
carbamic acid;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
CID 175173271
acetyl 2-hydroxyiminopropanoate
CID 174342286
(3-amino-2-oxopropyl) acetate
CID 22165502
bis(2-oxopropyl acetate);bis(propan-1-olate);titanium(2+)
CID 160735556
propyl 2-hydroxyiminopropanoate
CID 139796274

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyimino-2-oxobutyl) acetate?
The IUPAC name of (3-hydroxyimino-2-oxobutyl) acetate (CID 131227910) is (3-hydroxyimino-2-oxobutyl) acetate.
What is the SMILES notation for (3-hydroxyimino-2-oxobutyl) acetate?
The canonical SMILES for (3-hydroxyimino-2-oxobutyl) acetate is CC(=O)OCC(=O)C(C)=NO.
What is the InChIKey of (3-hydroxyimino-2-oxobutyl) acetate?
The InChIKey is BXGKUESJDRZOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4(7-10)6(9)3-11-5(2)8/h10H,3H2,1-2H3.
What are the key properties of (3-hydroxyimino-2-oxobutyl) acetate?
(3-hydroxyimino-2-oxobutyl) acetate has a molecular weight of 159.14 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyimino-2-oxobutyl) acetate is sourced from PubChem (CID 131227910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).