Monomers
Itaconic acid
Identifiers
IUPAC name
2-methylidenebutanedioic acid
InchI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
InchI Key
LVHBHZANLOWSRM-UHFFFAOYSA-N
SMILES
OC(=O)CC(=C)C(=O)O
Canonical SMILES
C=C(CC(=O)O)C(=O)O
Isomeric SMILES
C=C(CC(=O)O)C(=O)O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H6O4
Heavy Atom Count
9
Molecular Weight
130.099
Exact Molecular Weight
130.0266
Valence Electrons
50
Radical Electrons
0
tPSA
74.6
MolLogP
0.1019
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
15 14 0 0 0 0 0 0 0 0999 V2000
1.7058 1.0974 -0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 1.1548 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 1.8245 -2.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 0.4576 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6349 -0.2744 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 0.0111 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 -1.3247 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1715 -1.5966 -0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -2.0420 1.6630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3727 1.8752 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 1.2285 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 -0.2287 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 0.7896 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 -0.5168 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 -2.4557 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 3
5 7 1 0
7 8 2 0
7 9 1 0
1 10 1 0
4 11 1 0
4 12 1 0
6 13 1 0
6 14 1 0
9 15 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers