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
-2.5952 -0.4956 -1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6225 0.2351 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 1.4429 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 -0.4252 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 0.3064 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 1.5713 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 -0.4368 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5772 0.2015 1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 -1.7754 0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5556 -0.1905 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 -1.0410 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 -1.2816 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 2.1921 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 2.0556 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5867 -2.3588 1.0981 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