(E)-2-(carboxymethyl)-4-hydroxy-4-oxobut-2-enoate
C₆H₅O₆-·173.100 g/mol·CID 21604878
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
173.100g/mol
Exact Mass
173.008613Da
Monoisotopic Mass
173.008613Da
XLogP
-0.3
Polar Surface Area
115.0Ų
Complexity
245
Formal Charge
-1
H-Bond Donors
2
H-Bond Acceptors
6
Rotatable Bonds
3
Heavy Atoms
12
Stereo Centers
0
Bond Stereo
1
Drug-Likeness (Lipinski's Rule of Five)
✓ 173.1 g/mol
MW ≤ 500
✓ -0.3
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 6
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-1/b3-1+
Isomers8 compounds with formula C₆H₅O₆-
2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxofuran-3-olate
CID 44123501 · 173.1 g/mol
2-(1,2-dihydroxyethyl)-4,5-dioxofuran-3-olate
CID 49791981 · 173.1 g/mol
propane-1,2,3-tricarboxylate
CID 6946681 · 173.1 g/mol
propane-1,1,1-tricarboxylate
CID 21864432 · 173.1 g/mol
oxidooxyperoxyperoxybenzene
CID 18339937 · 173.1 g/mol
2-oxo-2-(2-oxooxolan-3-yl)oxyacetate
CID 140759620 · 173.1 g/mol
2,3-dicarboxycyclopropane-1-carboxylate
CID 4861034 · 173.1 g/mol
(E)-but-2-enedioate acetate
CID 22481252 · 173.1 g/mol