Malealdehyde
C₄H₄O₂·84.070 g/mol·CID 5323604
IUPAC: (Z)-but-2-enedial
Also known as: (Z)-2-Butenedial, (2Z)-but-2-enedial, 1,4-dioxo-2-butene, Maleylaldehyde, 2-Butenedial (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
84.070g/mol
Exact Mass
84.021129Da
Monoisotopic Mass
84.021129Da
XLogP
-0.6
Polar Surface Area
34.1Ų
Complexity
63
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
2
Rotatable Bonds
2
Heavy Atoms
6
Stereo Centers
0
Bond Stereo
1
Drug-Likeness (Lipinski's Rule of Five)
✓ 84.1 g/mol
MW ≤ 500
✓ -0.6
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Isomers8 compounds with formula C₄H₄O₂
2H-furan-5-one
CID 10341 · 84.1 g/mol
4-methylideneoxetan-2-one
CID 12661 · 84.1 g/mol
but-2-ynoic acid
CID 68535 · 84.1 g/mol
3H-furan-2-one
CID 140765 · 84.1 g/mol
methyl prop-2-ynoate
CID 13536 · 84.1 g/mol
1,4-dioxine
CID 78968 · 84.1 g/mol
(E)-but-2-enedial
CID 5287477 · 84.1 g/mol
but-3-ynoic acid
CID 137547 · 84.1 g/mol