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
3.2349 -0.2875 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8770 -0.5983 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5735 -1.7439 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8912 0.3427 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 0.2608 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -0.9010 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8290 -1.9980 0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -0.8182 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0791 1.5096 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 -1.0472 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 1.3346 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 -1.4391 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 1.7614 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 1.3077 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 2.3162 0.0585 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