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
2.8391 -1.3804 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 -0.4344 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 0.6054 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 -0.7386 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 -0.0603 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 1.2392 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 1.7733 -0.6024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2137 2.0199 -1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9473 -0.6762 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8080 -1.1478 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3396 -1.7322 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2390 3.0082 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8258 -1.7647 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9749 -0.4186 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 -0.2929 0.0252 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