cis,cis-4-Hydroxymuconic semialdehyde
C₆H₅O₄-·141.100 g/mol·CID 9543170
IUPAC: (4Z)-6-hydroxy-3,6-dioxohexa-1,4-dien-1-olate
Also known as: 4-Hydroxymuconic semialdehyde, cis,trans-4-hydroxymuconic semialdehyde(1-), Q27125789
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
141.100g/mol
Exact Mass
141.018784Da
Monoisotopic Mass
141.018784Da
XLogP
0.2
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
✓ 0.2
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,7H,(H,9,10)/p-1/b2-1-,4-3?
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
6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
CID 9543060 · 141.1 g/mol
(1E,4E)-6-hydroxy-3,6-dioxohexa-1,4-dien-1-olate
CID 25245524 · 141.1 g/mol