(E)-but-2-enedioate acetate
C₆H₅O₆-₃·173.100 g/mol·CID 22481252
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
173.100g/mol
Exact Mass
173.008613Da
Monoisotopic Mass
173.008613Da
XLogP
—
Polar Surface Area
120.0Ų
Complexity
133
Formal Charge
-3
H-Bond Donors
0
H-Bond Acceptors
6
Rotatable Bonds
0
Heavy Atoms
12
Stereo Centers
0
Bond Stereo
1
Drug-Likeness (Lipinski's Rule of Five)
✓ 173.1 g/mol
MW ≤ 500
? —
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 6
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C4H4O4.C2H4O2/c5-3(6)1-2-4(7)8;1-2(3)4/h1-2H,(H,5,6)(H,7,8);1H3,(H,3,4)/p-3/b2-1+;
Isomers8 compounds with formula C₆H₅O₆-₃
2-methyl-6-oxopyran-4-olate
CID 25201324 · 125.1 g/mol
2-(2-oxo-3H-furan-5-yl)acetate
CID 23615198 · 141.1 g/mol
2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxofuran-3-olate
CID 44123501 · 173.1 g/mol
2-[(2S)-5-oxo-2H-furan-2-yl]acetate
CID 20846022 · 141.1 g/mol
(1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
CID 70678568 · 141.1 g/mol
5-(dihydroxymethyl)furan-2-carboxylate
CID 86290065 · 157.1 g/mol
2-(1,2-dihydroxyethyl)-4,5-dioxofuran-3-olate
CID 49791981 · 173.1 g/mol
2-(5-oxo-2H-furan-2-yl)acetate
CID 23615314 · 141.1 g/mol