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
3.1186 0.1262 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 -0.2441 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -1.1794 0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 0.4458 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4500 0.1384 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 0.8659 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 1.8058 -1.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8919 0.5558 0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -0.9584 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 -0.1289 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 1.2519 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 1.0637 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2078 -1.9437 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5314 -1.0994 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 -0.6997 1.8396 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