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
-1.0815 2.1155 -0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 0.8451 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 0.7995 -0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9637 -0.3572 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 -0.5403 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3329 0.4063 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 -0.0015 0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2142 1.7210 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5920 -1.9956 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 2.9348 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 -1.2703 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 2.2916 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 -2.1202 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 -2.6751 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 -2.1536 0.3547 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