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
2.3798 0.5414 -0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 -0.7479 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -1.6405 -0.7785 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4678 -1.0639 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -0.1676 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8329 -0.5270 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 -1.7388 0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 0.3573 0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 1.2657 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 0.6380 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 -2.0917 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7985 0.2477 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 1.3789 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9239 1.8768 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 1.6717 -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