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
-2.8108 0.8085 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9241 -0.2077 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2559 -1.3900 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6337 0.0797 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 -0.0725 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 -0.4214 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8621 0.1639 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1023 0.5012 -1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 0.0354 0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4015 0.6679 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5039 -0.6468 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 1.0829 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 -0.5307 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 -0.6107 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8281 0.5403 0.1622 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