(Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid

C6H9NO5 — CID 141187786

IUPAC(Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid
SMILESCC/C(=C/C(=O)N(O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c1-2-4(6(9)10)3-5(8)7(11)12/h3,11-12H,2H2,1H3,(H,9,10)/b4-3-
InChIKeyXOIJCNLAQGFSAY-ARJAWSKDSA-N
MW175.14 g/mol
LogP0.01
Rot. Bonds3

About (Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid

(Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid (PubChem CID 141187786) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is (Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid
PubChem CID141187786
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name(Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid
SMILESCC/C(=C/C(=O)N(O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c1-2-4(6(9)10)3-5(8)7(11)12/h3,11-12H,2H2,1H3,(H,9,10)/b4-3-
InChIKeyXOIJCNLAQGFSAY-ARJAWSKDSA-N
XLogP0.01
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;(Z)-2-ethylbut-2-enedioic acid
CID 134261232
(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068
(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid
CID 142196087
(2E)-2-ethylpenta-2,4-dienoic acid
CID 118517754
2-[(3E)-4-carboxyhexa-1,3-dien-2-yl]thiophene-3-carboxylic acid
CID 137398593
5-bromo-2-ethylpent-2-enoic acid
CID 173418213
(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
CID 88643510
5-amino-2-ethylpent-2-enoic acid
CID 91086939
2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid
CID 77101213
4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid
CID 77100757
formic acid;propanoic acid
CID 174517603
formic acid;2-oxobutanoic acid
CID 121364705

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid (CID 141187786) is (Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid is CC/C(=C/C(=O)N(O)O)C(=O)O.
What is the InChIKey of (Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid?
The InChIKey is XOIJCNLAQGFSAY-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H9NO5/c1-2-4(6(9)10)3-5(8)7(11)12/h3,11-12H,2H2,1H3,(H,9,10)/b4-3-.
What are the key properties of (Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid?
(Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid has a molecular weight of 175.14 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 141187786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).