Monomers
Diethyl fumarate
Identifiers
IUPAC name
diethyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InchI Key
IEPRKVQEAMIZSS-AATRIKPKSA-N
SMILES
CCOC(=O)/C=C/C(=O)OCC
Canonical SMILES
CCOC(=O)C=CC(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OCC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6688
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
24 23 0 0 0 0 0 0 0 0999 V2000
4.3243 1.1567 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 -0.3434 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 -0.5777 0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -0.0464 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 0.6907 -1.6493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 -0.3394 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 0.1682 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9204 -0.1395 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 0.3365 -1.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 -0.9445 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 -1.1715 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 0.1848 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 1.6421 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3639 1.3170 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 1.6334 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 -0.8948 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4283 -0.6786 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 -0.9651 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2286 0.8079 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9954 -1.8493 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1415 -1.5768 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8078 0.5658 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 0.9331 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1558 0.0907 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 16 1 0
2 17 1 0
6 18 1 0
7 19 1 0
11 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers