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
3.1342 -0.3553 0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 0.2122 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 1.4130 -0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -0.5864 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5775 -0.2584 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 1.0144 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 1.1354 -0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 2.1763 -0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 -1.4188 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 0.2236 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8839 -1.6621 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 3.1170 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4502 -2.0182 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -1.9567 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5920 -1.0359 0.1971 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