SCHEMBL7116400
C₄H₆O₄·118.090 g/mol·CID 173239856
IUPAC: hydron;4-hydroxy-4-oxobutanoate
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
118.090g/mol
Exact Mass
118.026609Da
Monoisotopic Mass
118.026609Da
XLogP
—
Polar Surface Area
77.4Ų
Complexity
101
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
4
Rotatable Bonds
2
Heavy Atoms
8
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 118.1 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 C₄H₆O₄
butanedioic acid
CID 1110 · 118.1 g/mol
2-methylpropanedioic acid
CID 487 · 118.1 g/mol
butanedioate;hydron
CID 21952380 · 118.1 g/mol
acetyl ethaneperoxoate
CID 8040 · 118.1 g/mol
2-formyloxyethyl formate
CID 12376 · 118.1 g/mol
dimethyl oxalate
CID 11120 · 118.1 g/mol
4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 97944 · 118.1 g/mol
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487 · 122.1 g/mol