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
2.2800 0.4846 0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 0.4446 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9018 0.6437 -1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 0.1892 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 -0.0266 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 -0.2797 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -0.2865 -1.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 -0.5025 0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 -0.0122 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 0.1473 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 0.1777 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6701 -0.9238 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 0.9906 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 -0.2445 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 -0.8019 1.5578 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