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
2.9144 -0.0624 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 -0.8089 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -1.9348 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 -0.3615 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 0.0974 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 0.0762 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 0.5680 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 0.5859 1.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 0.9961 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -0.2120 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 0.4778 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 -1.1761 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 -0.2746 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1799 0.4085 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 1.6206 0.1056 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