2-Hydroxy-cis,cis-muconate semialdehyde
C₆H₅O₄-·141.100 g/mol·CID 9543060
IUPAC: 6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
Also known as: 2-hydroxy-6-oxohexa-2,4-dienoate, (2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoate, Q27125161, Q27135531, Q27139436
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
141.100g/mol
Exact Mass
141.018784Da
Monoisotopic Mass
141.018784Da
XLogP
0.8
Polar Surface Area
77.4Ų
Complexity
190
Formal Charge
-1
H-Bond Donors
1
H-Bond Acceptors
4
Rotatable Bonds
3
Heavy Atoms
10
Stereo Centers
0
Bond Stereo
2
Drug-Likeness (Lipinski's Rule of Five)
✓ 141.1 g/mol
MW ≤ 500
✓ 0.8
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Isomers8 compounds with formula C₆H₅O₄-
2-(2-oxo-3H-furan-5-yl)acetate
CID 23615198 · 141.1 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
2-(5-oxo-2H-furan-2-yl)acetate
CID 23615314 · 141.1 g/mol
(1Z,4Z)-6-hydroxy-3,6-dioxohexa-1,4-dien-1-olate
CID 102515009 · 141.1 g/mol
(1E,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
CID 49791980 · 141.1 g/mol
(4Z)-6-hydroxy-3,6-dioxohexa-1,4-dien-1-olate
CID 9543170 · 141.1 g/mol
(1E,4E)-6-hydroxy-3,6-dioxohexa-1,4-dien-1-olate
CID 25245524 · 141.1 g/mol