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
3.1704 -0.8895 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -0.9088 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 -1.8333 1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 0.1148 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 0.2943 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 -0.4481 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -1.4496 1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 -0.1126 0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 1.4920 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -1.6682 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 0.8681 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 -0.7762 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 1.1656 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 2.2487 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7590 1.9027 -0.3713 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