3-methoxy-2-methyl-4-oxobut-3-enoic acid

C6H8O4 — CID 141473675

IUPAC3-methoxy-2-methyl-4-oxobut-3-enoic acid
SMILESCOC(=C=O)C(C)C(=O)O
InChIInChI=1S/C6H8O4/c1-4(6(8)9)5(3-7)10-2/h4H,1-2H3,(H,8,9)
InChIKeyNSETYZGKDOFLNE-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.07
Rot. Bonds3

About 3-methoxy-2-methyl-4-oxobut-3-enoic acid

3-methoxy-2-methyl-4-oxobut-3-enoic acid (PubChem CID 141473675) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-methoxy-2-methyl-4-oxobut-3-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-4-oxobut-3-enoic acid
PubChem CID141473675
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3-methoxy-2-methyl-4-oxobut-3-enoic acid
SMILESCOC(=C=O)C(C)C(=O)O
InChIInChI=1S/C6H8O4/c1-4(6(8)9)5(3-7)10-2/h4H,1-2H3,(H,8,9)
InChIKeyNSETYZGKDOFLNE-UHFFFAOYSA-N
XLogP0.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-4-oxobut-3-enoic acid?
The IUPAC name of 3-methoxy-2-methyl-4-oxobut-3-enoic acid (CID 141473675) is 3-methoxy-2-methyl-4-oxobut-3-enoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-4-oxobut-3-enoic acid?
The canonical SMILES for 3-methoxy-2-methyl-4-oxobut-3-enoic acid is COC(=C=O)C(C)C(=O)O.
What is the InChIKey of 3-methoxy-2-methyl-4-oxobut-3-enoic acid?
The InChIKey is NSETYZGKDOFLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-4(6(8)9)5(3-7)10-2/h4H,1-2H3,(H,8,9).
What are the key properties of 3-methoxy-2-methyl-4-oxobut-3-enoic acid?
3-methoxy-2-methyl-4-oxobut-3-enoic acid has a molecular weight of 144.13 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-4-oxobut-3-enoic acid is sourced from PubChem (CID 141473675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).