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
1.4292 1.0599 0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 0.7035 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 1.1639 -1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5604 -0.2013 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 -0.6426 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6536 -1.9215 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 0.3337 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 -0.0311 1.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 1.6967 0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2622 1.2348 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 0.3139 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 -1.0892 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -2.6323 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 -2.2243 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 2.2359 0.3378 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