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
3.0328 -0.4014 -1.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -0.6317 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 -1.7265 -0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 0.4131 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3939 0.2417 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 1.2901 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0970 2.3604 -0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6496 1.2064 0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 -1.0125 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 -1.0658 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 1.3599 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1958 2.0586 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 -0.9790 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7193 -1.9048 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0992 -1.2085 1.3858 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