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
2.0544 0.8504 -1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 -0.4242 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 -1.1542 -0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 -0.9324 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 -0.2083 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 -0.7430 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 -1.9111 1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 0.0297 1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 1.1824 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 0.9450 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -1.9535 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5619 -0.4112 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 1.6479 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2135 1.2430 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4249 1.8395 0.2232 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