Monomers
Dimethyl citraconate
Identifiers
IUPAC name
dimethyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+
InchI Key
WQEXBUQDXKPVHR-SNAWJCMRSA-N
SMILES
COC(=O)/C=C(/C(=O)OC)\C
Canonical SMILES
CC(=CC(=O)OC)C(=O)OC
Isomeric SMILES
C/C(=C\C(=O)OC)/C(=O)OC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
21 20 0 0 0 0 0 0 0 0999 V2000
-4.2023 0.3060 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 -0.5462 0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7585 -0.0930 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7167 1.1179 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 -0.9838 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6127 -0.7741 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 0.4595 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6851 1.5561 -0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 0.4817 -0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 1.6726 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 -1.9546 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7479 0.4105 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8610 -0.1649 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8954 1.3114 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 -2.0286 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 2.2732 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 1.3908 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 2.2285 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 -1.8287 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 -2.8493 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 -1.9852 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
6 11 1 0
1 12 1 0
1 13 1 0
1 14 1 0
5 15 1 0
10 16 1 0
10 17 1 0
10 18 1 0
11 19 1 0
11 20 1 0
11 21 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers