(E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid

C7H10O4 — CID 88532428

IUPAC(E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid
SMILESCCO/C=C(\C)C(=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-11-4-5(2)6(8)7(9)10/h4H,3H2,1-2H3,(H,9,10)/b5-4+
InChIKeyLUFCVQOMLLKGKY-SNAWJCMRSA-N
MW158.15 g/mol
LogP0.58
Rot. Bonds4

About (E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid

(E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid (PubChem CID 88532428) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid
PubChem CID88532428
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid
SMILESCCO/C=C(\C)C(=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-11-4-5(2)6(8)7(9)10/h4H,3H2,1-2H3,(H,9,10)/b5-4+
InChIKeyLUFCVQOMLLKGKY-SNAWJCMRSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid (CID 88532428) is (E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid is CCO/C=C(\C)C(=O)C(=O)O.
What is the InChIKey of (E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid?
The InChIKey is LUFCVQOMLLKGKY-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-11-4-5(2)6(8)7(9)10/h4H,3H2,1-2H3,(H,9,10)/b5-4+.
What are the key properties of (E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid?
(E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid is sourced from PubChem (CID 88532428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).