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
2.4124 0.1745 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -0.9635 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 -2.0532 -0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 -1.0435 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6069 -0.0825 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 1.3306 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 2.1435 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8443 1.9830 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0740 -0.5337 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 0.1621 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2006 -2.0807 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0035 2.9155 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 -0.7557 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 0.2452 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 -1.4416 0.6112 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