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
3.0669 0.0755 -0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 0.4428 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 1.5246 0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -0.3948 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 -0.0822 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 -0.9658 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8432 -0.6764 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -2.1387 -0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 1.1635 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 0.3868 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 -1.3171 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 -2.4760 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 1.2837 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 1.1518 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 2.0223 0.2322 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