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
-2.4764 1.2857 -0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 0.6664 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4788 0.7237 1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 -0.0392 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 -0.6603 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -1.9635 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 0.1818 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 -0.3443 1.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 1.5559 1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4096 1.4172 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 -0.7622 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 0.7715 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5614 -2.4088 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2448 -2.6133 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9390 2.1893 1.6195 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