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
2.9967 0.5269 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 0.7159 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 1.7302 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 -0.2851 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5152 -0.3916 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2033 0.5397 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4292 0.3176 -1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 1.6824 -1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2920 -1.6440 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6669 1.2594 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 -1.1611 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 2.3889 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3435 -1.3387 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 -2.4660 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9193 -1.8743 1.3712 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