(Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid

C7H10O5 — CID 88936827

IUPAC(Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C(O)=C(\C)C(=O)O
InChIInChI=1S/C7H10O5/c1-3-12-7(11)5(8)4(2)6(9)10/h8H,3H2,1-2H3,(H,9,10)/b5-4-
InChIKeyPDBZZAHFFYTZEX-PLNGDYQASA-N
MW174.15 g/mol
LogP0.47
Rot. Bonds3

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

(Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid (PubChem CID 88936827) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid
PubChem CID88936827
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C(O)=C(\C)C(=O)O
InChIInChI=1S/C7H10O5/c1-3-12-7(11)5(8)4(2)6(9)10/h8H,3H2,1-2H3,(H,9,10)/b5-4-
InChIKeyPDBZZAHFFYTZEX-PLNGDYQASA-N
XLogP0.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid (CID 88936827) is (Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid is CCOC(=O)/C(O)=C(\C)C(=O)O.
What is the InChIKey of (Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is PDBZZAHFFYTZEX-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10O5/c1-3-12-7(11)5(8)4(2)6(9)10/h8H,3H2,1-2H3,(H,9,10)/b5-4-.
What are the key properties of (Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid?
(Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 174.15 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-3-hydroxy-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 88936827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).