Itaconic acid
C₅H₆O₄·130.100 g/mol·CID 811
IUPAC: 2-methylidenebutanedioic acid
Also known as: 97-65-4, 2-Methylenesuccinic acid, 2-methylidenebutanedioic acid, METHYLENESUCCINIC ACID, Methylenebutanedioic acid (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
130.100g/mol
Exact Mass
130.026609Da
Monoisotopic Mass
130.026609Da
XLogP
-0.1
Polar Surface Area
74.6Ų
Complexity
158
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
4
Rotatable Bonds
3
Heavy Atoms
9
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 130.1 g/mol
MW ≤ 500
✓ -0.1
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H315Causes skin irritationH318Causes serious eye damageH319Causes serious eye irritationH335May cause respiratory irritationH402Harmful to aquatic life
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₅H₆O₄
(E)-4-methoxy-4-oxobut-2-enoic acid
CID 5369209 · 130.1 g/mol
(E)-pent-2-enedioic acid
CID 5280498 · 130.1 g/mol
(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 5354456 · 130.1 g/mol
(E)-2-methylbut-2-enedioic acid
CID 638129 · 130.1 g/mol
(Z)-2-methylbut-2-enedioic acid
CID 643798 · 130.1 g/mol
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455 · 130.1 g/mol
pent-2-enedioic acid
CID 74406 · 130.1 g/mol
cyclopropane-1,1-dicarboxylic acid
CID 69017 · 130.1 g/mol