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
2.2136 0.3621 0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 0.8590 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 2.1207 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -0.0522 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4427 -0.6507 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5508 -1.9426 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4228 0.2102 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 -0.2663 1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3636 1.6030 0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 0.9431 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3368 -0.8609 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2502 0.5616 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 -2.3791 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 -2.5920 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 2.0840 0.3372 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