Monomers
Di-tert-butyl fumarate
Identifiers
IUPAC name
ditert-butyl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H,1-6H3/b8-7+
InchI Key
MSVGHYYKWDQHFV-BQYQJAHWSA-N
SMILES
O=C(OC(C)(C)C)/C=C/C(=O)OC(C)(C)C
Canonical SMILES
CC(C)(C)OC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H20O4
Heavy Atom Count
16
Molecular Weight
228.288
Exact Molecular Weight
228.1362
Valence Electrons
92
Radical Electrons
0
tPSA
52.6
MolLogP
2.226
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
36 35 0 0 0 0 0 0 0 0999 V2000
-2.7721 -0.5850 -2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9936 -0.3270 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 -0.0095 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 0.0232 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6009 -1.3105 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 0.3213 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5408 1.0807 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 -0.3454 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2740 -0.0742 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 -0.1120 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1404 -0.4068 -1.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 0.1618 0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 0.1267 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 0.4830 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 1.1286 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5093 -1.2343 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5511 -1.3059 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9959 -2.1512 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9199 -1.4007 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 -0.6303 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1944 0.6953 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3856 1.0437 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6948 0.6576 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7945 1.9215 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4933 1.4924 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 -0.6014 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 0.1750 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 1.0412 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8309 -0.4384 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9606 1.1146 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5075 0.6222 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6709 1.9093 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 1.6249 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6189 -1.1899 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -2.0392 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 -1.4613 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
2 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
5 17 1 0
5 18 1 0
5 19 1 0
6 20 1 0
6 21 1 0
6 22 1 0
7 23 1 0
7 24 1 0
7 25 1 0
8 26 1 0
9 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
15 31 1 0
15 32 1 0
15 33 1 0
16 34 1 0
16 35 1 0
16 36 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers