Monomers
Mesaconic acid
Identifiers
IUPAC name
(E)-2-methylbut-2-enedioic acid
InchI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
InchI Key
HNEGQIOMVPPMNR-NSCUHMNNSA-N
SMILES
OC(=O)/C=C(/C(=O)O)\C
Canonical SMILES
CC(=CC(=O)O)C(=O)O
Isomeric SMILES
C/C(=C\C(=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
-2.0127 1.7359 0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0363 0.4072 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 -0.0217 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 -0.5183 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3147 -0.3693 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9659 0.8326 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 1.8952 -0.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3505 0.8369 -0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2038 -1.6154 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 2.2509 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 -1.5621 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 1.7282 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 -2.4637 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0644 -1.4962 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -1.6401 1.4064 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 2 3
5 6 1 0
6 7 2 0
6 8 1 0
5 9 1 0
1 10 1 0
4 11 1 0
8 12 1 0
9 13 1 0
9 14 1 0
9 15 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers