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
3.1645 0.0308 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 0.4413 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7533 1.6288 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 -0.4759 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5286 -0.3425 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2384 0.8117 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 0.8076 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6314 1.9933 0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 -1.5602 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 0.6455 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 -1.4839 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 2.8709 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 -1.6673 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 -1.2689 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8242 -2.4312 -0.5366 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