4743-82-2
C₅H₆O₃·114.100 g/mol·CID 5363652
IUPAC: (E)-4-oxopent-2-enoic acid
Also known as: 4-Oxo-2-pentenoic acid, RefChem:100257, 225-256-2, 3-Acetylacrylic acid, 4-oxopent-2-enoic acid (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
114.100g/mol
Exact Mass
114.031694Da
Monoisotopic Mass
114.031694Da
XLogP
-0.3
Polar Surface Area
54.4Ų
Complexity
135
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
3
Rotatable Bonds
2
Heavy Atoms
8
Stereo Centers
0
Bond Stereo
1
Drug-Likeness (Lipinski's Rule of Five)
✓ 114.1 g/mol
MW ≤ 500
✓ -0.3
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₅H₆O₃
4-hydroxy-5-methylfuran-3-one
CID 4564493 · 114.1 g/mol
oxane-2,6-dione
CID 7940 · 114.1 g/mol
3-methoxy-2H-furan-5-one
CID 643477 · 114.1 g/mol
2-hydroxy-4-methyl-2H-furan-5-one
CID 5279300 · 114.1 g/mol
3-methyloxolane-2,5-dione
CID 20051 · 114.1 g/mol
4-hydroxy-3-methylideneoxolan-2-one
CID 5318286 · 114.1 g/mol
(4S)-4-hydroxy-3-methylideneoxolan-2-one
CID 162351 · 114.1 g/mol
4,5-dimethyl-1,3-dioxol-2-one
CID 142210 · 114.1 g/mol