(Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid

C6H9NO4 — CID 13431629

IUPAC(Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid
SMILESCCNOC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H9NO4/c1-2-7-11-6(10)4-3-5(8)9/h3-4,7H,2H2,1H3,(H,8,9)/b4-3-
InChIKeyQAJQDIXMEDZHAJ-ARJAWSKDSA-N
MW159.14 g/mol
LogP-0.31
Rot. Bonds4

About (Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid

(Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid (PubChem CID 13431629) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid
PubChem CID13431629
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid
SMILESCCNOC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H9NO4/c1-2-7-11-6(10)4-3-5(8)9/h3-4,7H,2H2,1H3,(H,8,9)/b4-3-
InChIKeyQAJQDIXMEDZHAJ-ARJAWSKDSA-N
XLogP-0.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
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 (Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid (CID 13431629) is (Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid is CCNOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid?
The InChIKey is QAJQDIXMEDZHAJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-7-11-6(10)4-3-5(8)9/h3-4,7H,2H2,1H3,(H,8,9)/b4-3-.
What are the key properties of (Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid?
(Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid has a molecular weight of 159.14 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(ethylaminooxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 13431629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).