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
3.1489 0.8798 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 0.9063 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 1.8735 1.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 -0.1493 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -0.2783 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2988 0.5954 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 1.6224 0.9977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 0.2640 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 -1.5324 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6771 1.4085 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -0.9680 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3937 0.8732 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 -1.5279 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 -1.5873 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 -2.3798 -0.3539 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