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
-2.0525 0.0499 1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8707 0.0641 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9548 0.1015 -0.5518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2471 0.1252 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5214 1.3142 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4841 -1.1616 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2147 0.1983 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5250 0.0413 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4965 0.0059 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8556 -0.0170 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 -0.0028 -1.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 -0.0548 0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 -0.0757 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 1.1188 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3455 -1.3091 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 -0.2157 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3470 0.9940 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 2.1082 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 1.7142 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2427 -0.9674 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 -1.9203 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5157 -1.5398 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3016 -0.7561 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8191 0.9920 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1976 0.5919 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 0.0537 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 -0.0067 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6720 1.2352 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1573 2.0628 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 0.9095 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -2.0480 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1049 -1.0064 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3563 -1.7424 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2756 -0.5726 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9673 -0.9998 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 0.7156 1.8943 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