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
3.7564 -1.0235 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 -0.5972 -0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 0.4303 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7951 1.0095 -1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 0.8348 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 0.2473 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7365 0.7046 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0650 1.6489 -0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7415 0.1326 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 0.6279 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 -0.8688 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 -1.3221 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4428 -0.2430 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 -1.9066 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2709 1.6393 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 0.5146 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5878 -0.0108 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0250 1.6953 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 -1.1456 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7314 -0.5889 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 -1.7784 0.1918 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