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
-1.9632 -1.3095 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 0.0740 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 0.6110 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 0.8455 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 0.2890 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 1.1177 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 2.3648 0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 0.6007 0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 -1.1950 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8414 -1.8063 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 1.9274 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 1.2015 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 -1.4542 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 -1.6488 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3300 -1.6178 -0.8720 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