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
2.2220 0.4233 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 -0.6402 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 -1.4980 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 -0.7994 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 0.0791 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -0.1348 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 0.6737 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0521 -1.2193 -1.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 1.2673 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 0.3572 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 -1.6486 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0103 -1.5474 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 0.9228 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5780 1.9155 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1512 1.8487 0.7930 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