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
-3.2179 -0.6960 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8239 -0.8451 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -1.9950 -0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 0.2511 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 0.3091 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3053 -0.7418 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0326 -1.9172 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 -0.4688 0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 1.7049 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7682 -1.5310 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 1.2251 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 -1.2033 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7914 1.7866 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 1.6465 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 2.4748 0.1286 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