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
3.2570 -0.3793 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 -0.6704 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6318 -1.8126 0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 0.3105 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3940 0.2665 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 -0.8246 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7546 -1.9307 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 -0.6969 0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1073 1.5633 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9142 -1.1383 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3505 1.3054 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1510 -1.5712 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 1.5765 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 2.4088 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 1.5930 -0.0028 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