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
3.0614 -0.2250 1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 0.2793 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7137 1.5143 0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 -0.5883 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -0.1862 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -1.1571 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 -2.3999 -0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 -0.7282 -0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 1.2600 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8372 0.4084 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 -1.6881 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 -1.3690 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 1.6806 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 1.4582 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5801 1.7411 0.7573 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