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
3.1465 -0.1373 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 -0.4953 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5523 -1.6549 0.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 0.4208 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5152 0.0917 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 1.0571 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 0.6954 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 2.3323 -0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 -1.2565 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8899 -0.7859 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 1.4203 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 3.1012 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5469 -2.0694 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 -1.3002 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 -1.4192 1.4895 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