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
-3.2979 0.1303 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9435 0.5282 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8164 1.7412 0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8659 -0.4178 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 -0.2492 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1014 0.9540 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 2.0523 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 0.9531 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 -1.5114 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 0.8425 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2557 -1.4579 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 1.8304 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 -2.0209 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 -2.1579 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 -1.2168 -0.4805 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