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
3.1575 0.1782 -0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7809 0.5208 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5697 1.7350 -0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 -0.4625 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 -0.3728 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 0.8060 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5940 0.7394 0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8496 2.0590 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 -1.6597 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 0.8831 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -1.5056 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3754 2.7823 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2025 -1.6174 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5301 -1.5705 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -2.5153 0.3358 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