2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid

C7H11NO4 — CID 90183215

IUPAC2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(CC(=O)ON)C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(2)5(7(10)11)3-6(9)12-8/h5H,1,3,8H2,2H3,(H,10,11)
InChIKeyWZMWXQTYXGJXBG-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.07
Rot. Bonds4

About 2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid

2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid (PubChem CID 90183215) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid
PubChem CID90183215
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(CC(=O)ON)C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(2)5(7(10)11)3-6(9)12-8/h5H,1,3,8H2,2H3,(H,10,11)
InChIKeyWZMWXQTYXGJXBG-UHFFFAOYSA-N
XLogP0.07
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid?
The IUPAC name of 2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid (CID 90183215) is 2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid?
The canonical SMILES for 2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid is C=C(C)C(CC(=O)ON)C(=O)O.
What is the InChIKey of 2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid?
The InChIKey is WZMWXQTYXGJXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(2)5(7(10)11)3-6(9)12-8/h5H,1,3,8H2,2H3,(H,10,11).
What are the key properties of 2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid?
2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid has a molecular weight of 173.17 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid is sourced from PubChem (CID 90183215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).