SCHEMBL2518422
C₄H₄O₄·116.070 g/mol·CID 173073039
IUPAC: hydron;(E)-4-hydroxy-4-oxobut-2-enoate
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
116.070g/mol
Exact Mass
116.010959Da
Monoisotopic Mass
116.010959Da
XLogP
—
Polar Surface Area
77.4Ų
Complexity
129
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
4
Rotatable Bonds
1
Heavy Atoms
8
Stereo Centers
0
Bond Stereo
1
Drug-Likeness (Lipinski's Rule of Five)
✓ 116.1 g/mol
MW ≤ 500
? —
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Isomers8 compounds with formula C₄H₄O₄
(Z)-but-2-enedioic acid
CID 444266 · 116.1 g/mol
(E)-but-2-enedioic acid
CID 444972 · 116.1 g/mol
butanedioate
CID 160419 · 116.1 g/mol
1,4-dioxane-2,5-dione
CID 65432 · 116.1 g/mol
but-2-enedioic acid
CID 723 · 116.1 g/mol
(E)-but-2-enedioate;hydron
CID 21883788 · 116.1 g/mol
(Z)-but-2-enedioate;hydron
CID 173000668 · 116.1 g/mol
1,4-dioxane-2,6-dione
CID 78232 · 116.1 g/mol