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
2.5886 -0.4246 1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 -0.6386 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 -1.6045 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5014 0.2698 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 0.1527 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5368 1.1030 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 0.9983 -1.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 2.1565 0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 -0.9444 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -0.9580 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 1.1232 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 2.4760 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -0.9103 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 -0.8947 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 -1.9045 -0.8037 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