(E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid

C6H9NO4 — CID 135318031

IUPAC(E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid
SMILESCN(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C6H9NO4/c1-7(2)11-6(10)4-3-5(8)9/h3-4H,1-2H3,(H,8,9)/b4-3+
InChIKeyYYMATTFGTJPGDS-ONEGZZNKSA-N
MW159.14 g/mol
LogP-0.35
Rot. Bonds3

About (E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid

(E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid (PubChem CID 135318031) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid
PubChem CID135318031
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid
SMILESCN(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C6H9NO4/c1-7(2)11-6(10)4-3-5(8)9/h3-4H,1-2H3,(H,8,9)/b4-3+
InChIKeyYYMATTFGTJPGDS-ONEGZZNKSA-N
XLogP-0.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid (CID 135318031) is (E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid is CN(C)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid?
The InChIKey is YYMATTFGTJPGDS-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9NO4/c1-7(2)11-6(10)4-3-5(8)9/h3-4H,1-2H3,(H,8,9)/b4-3+.
What are the key properties of (E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid?
(E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid has a molecular weight of 159.14 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylaminooxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 135318031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).