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
1.6090 1.8914 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 0.5991 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 0.3755 1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 -0.4848 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -0.5073 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0735 0.5482 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 0.3474 -1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6509 1.8549 -0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1053 -1.8362 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 2.3895 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1758 -1.4323 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 2.6512 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 -2.6564 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 -1.7446 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 -1.9954 -1.0059 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