Monomers
Tert-butyl ethyl fumarate
Identifiers
IUPAC name
4-O-tert-butyl 1-O-ethyl (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-5-13-8(11)6-7-9(12)14-10(2,3)4/h6-7H,5H2,1-4H3/b7-6+
InchI Key
CZFQVAZEWFKUTC-VOTSOKGWSA-N
SMILES
CCOC(=O)/C=C/C(=O)OC(C)(C)C
Canonical SMILES
CCOC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OC(C)(C)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H16O4
Heavy Atom Count
14
Molecular Weight
200.234
Exact Molecular Weight
200.1049
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.4474
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
30 29 0 0 0 0 0 0 0 0999 V2000
5.7280 0.3177 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2589 -0.4571 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 -0.1658 1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 -0.3675 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 -0.8400 -0.9066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 -0.0674 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 -0.2829 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 0.0105 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 0.4838 1.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 -0.2248 -0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2728 0.0547 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 -0.7669 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4360 1.5376 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1562 -0.3089 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4761 1.3955 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2509 -0.0773 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8121 0.1387 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8878 -0.1507 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 -1.5170 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2937 0.3390 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -0.6897 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8084 -1.1407 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 -0.2044 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2239 -1.6636 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9460 2.1090 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9990 1.8310 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5037 1.8287 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 -0.6219 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3653 0.5896 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7195 -1.0891 -2.3104 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
11 13 1 0
11 14 1 0
1 15 1 0
1 16 1 0
1 17 1 0
2 18 1 0
2 19 1 0
6 20 1 0
7 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers