3-methyl-4-oxobut-3-enoic acid

C5H6O3 — CID 57001614

IUPAC3-methyl-4-oxobut-3-enoic acid
SMILESCC(=C=O)CC(=O)O
InChIInChI=1S/C5H6O3/c1-4(3-6)2-5(7)8/h2H2,1H3,(H,7,8)
InChIKeyJGNVDJCVFVBSKC-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.24
Rot. Bonds2

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

3-methyl-4-oxobut-3-enoic acid (PubChem CID 57001614) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 3-methyl-4-oxobut-3-enoic acid.

Molecular Properties

Compound Name3-methyl-4-oxobut-3-enoic acid
PubChem CID57001614
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name3-methyl-4-oxobut-3-enoic acid
SMILESCC(=C=O)CC(=O)O
InChIInChI=1S/C5H6O3/c1-4(3-6)2-5(7)8/h2H2,1H3,(H,7,8)
InChIKeyJGNVDJCVFVBSKC-UHFFFAOYSA-N
XLogP0.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxobut-3-enoic acid?
The IUPAC name of 3-methyl-4-oxobut-3-enoic acid (CID 57001614) is 3-methyl-4-oxobut-3-enoic acid.
What is the SMILES notation for 3-methyl-4-oxobut-3-enoic acid?
The canonical SMILES for 3-methyl-4-oxobut-3-enoic acid is CC(=C=O)CC(=O)O.
What is the InChIKey of 3-methyl-4-oxobut-3-enoic acid?
The InChIKey is JGNVDJCVFVBSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-4(3-6)2-5(7)8/h2H2,1H3,(H,7,8).
What are the key properties of 3-methyl-4-oxobut-3-enoic acid?
3-methyl-4-oxobut-3-enoic acid has a molecular weight of 114.10 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxobut-3-enoic acid is sourced from PubChem (CID 57001614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).