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
2.2572 -0.4427 1.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 -0.1311 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 0.1713 -0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9355 0.1677 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 -1.1901 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 0.5181 -2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4965 1.1526 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2501 -0.1112 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 0.2084 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 0.2224 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 0.5193 -1.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 -0.0967 0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 -0.1267 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 1.1974 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2549 -0.5229 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4876 -1.1994 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1863 -1.8786 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0844 -1.6171 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 -1.0884 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 0.0127 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 1.6103 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 0.0812 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6857 0.6352 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 2.0145 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4381 1.5508 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3477 -0.3579 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 0.4609 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9993 1.2647 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4452 1.3155 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8857 2.0233 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 0.4095 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4870 -1.2593 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2306 -0.9998 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5665 -1.0442 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 -1.2885 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 -2.1813 -0.0052 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