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
1.8105 1.5030 1.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9071 0.1752 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 -0.3932 1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8989 -0.6168 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2922 -0.3216 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 0.9679 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 2.0055 0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2424 1.1634 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 -1.4716 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 2.1212 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 -1.6887 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 1.8300 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8243 -1.4978 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 -2.4373 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1395 -1.3394 -0.6139 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