Monomers
Citraconic acid
Identifiers
IUPAC name
(Z)-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-IHWYPQMZSA-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
-2.3266 0.8245 0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -0.3592 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 -1.1146 1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 -0.7606 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 -0.0330 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 -0.4744 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 0.2288 -0.6626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2108 -1.6972 0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 1.2766 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 0.9812 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 -1.7065 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1709 -1.9937 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9957 1.7335 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2905 1.9610 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 1.1336 -1.4476 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