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
3.2743 -0.4987 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 0.1577 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 1.3970 0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 -0.5665 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -0.1823 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8877 1.1836 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1852 2.1987 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 1.4610 0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 -1.2653 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 0.0602 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 -1.6830 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 2.3761 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 -1.3408 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2525 -1.0497 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -2.2481 0.4463 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