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
2.4030 0.5659 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 -0.4514 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 -1.2469 -1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5177 -0.6651 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 -0.2437 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 -1.1053 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0542 1.1360 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2078 1.5142 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 2.0883 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3197 0.4680 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 -1.7733 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -0.1835 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8420 -0.7949 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6372 -2.1261 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 2.8178 -0.7839 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