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
2.9015 -0.3825 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 -0.0633 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 0.8479 -1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5039 -0.7991 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 -0.3359 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -1.2115 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 1.0351 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 1.3791 -0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4987 2.0038 0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 0.2388 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -0.6228 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 -1.8945 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 -2.2448 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6339 -0.8963 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 2.9459 0.3965 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