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
1.5420 0.4486 1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5430 -0.5978 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.2015 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 -1.0455 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8330 -0.2278 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 -0.7775 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 1.2042 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7534 1.9688 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 1.8369 -0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4025 0.6472 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1231 -2.1153 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 -0.8968 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -1.8352 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 -0.2033 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 2.7950 -0.6512 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