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
1.7553 1.7718 0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 0.4468 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0738 0.1009 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 -0.5558 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4411 -0.4839 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1559 0.6886 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4202 0.6155 0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6139 1.9300 0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2451 -1.7644 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 2.2171 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 -1.5725 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0927 2.7989 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8622 -2.2563 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3124 -1.5424 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0374 -2.3943 0.7064 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