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
3.0441 0.1902 0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 0.2615 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2052 1.0232 1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8281 -0.5759 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -0.4158 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 -1.4628 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 0.8743 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6256 1.9134 -0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 1.0295 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 0.9558 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 -0.2607 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 -1.6237 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 -2.4497 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3730 -1.3632 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 1.9037 0.4194 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