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
2.8213 -0.7052 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5362 -0.4893 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 -1.2074 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6788 0.5409 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 0.6072 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 1.7387 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5867 -0.5091 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 -0.3990 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 -1.7018 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2919 -1.6097 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4824 0.3960 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 1.5193 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 2.5579 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9821 1.8477 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 -2.5858 -0.1700 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