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
3.0049 -1.0045 0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 -0.9680 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 -2.0838 0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8625 0.2528 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4079 0.4578 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 -0.4520 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 -0.0304 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 -1.7986 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7909 1.9367 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3986 -1.7584 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 1.1674 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 -2.4354 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1759 2.4710 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 2.1869 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8672 2.0587 -0.0998 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