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
3.2336 0.6830 -0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 0.8466 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4064 1.9946 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 -0.2449 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 -0.2946 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 0.7440 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 1.9050 -0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 0.4854 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 -1.6728 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8337 1.4646 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 -1.2361 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3737 1.1946 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 -1.4818 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1469 -2.2010 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -2.1866 -0.3361 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