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
2.3588 0.7684 -0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 -0.2505 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4639 -0.8742 -1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3601 -0.6158 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 -0.0214 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 -0.4294 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 0.1388 1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 -1.4668 -0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 1.0877 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 0.7456 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0258 -1.4230 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3285 -1.8477 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 1.9486 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 0.7605 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 1.4791 1.5879 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