4,5-Dimethyl-1,3-dioxol-2-one
C₅H₆O₃·114.100 g/mol·CID 142210
IUPAC: 4,5-dimethyl-1,3-dioxol-2-one
Also known as: QYIOFABFKUOIBV-UHFFFAOYSA-, RefChem:507808, 678-111-4, InChI=1/C5H6O3/c1-3-4(2)8-5(6)7-3/h1-2H3, 37830-90-3 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
114.100g/mol
Exact Mass
114.031694Da
Monoisotopic Mass
114.031694Da
XLogP
1.0
Polar Surface Area
35.5Ų
Complexity
141
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
0
Heavy Atoms
8
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 114.1 g/mol
MW ≤ 500
✓ 1.0
LogP ≤ 5
✓ 0
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
(E)-4-oxopent-2-enoic acid
CID 5363652 · 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