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
2.8215 0.7339 1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 0.3354 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5414 -0.2767 -0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 -0.4016 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5176 1.0032 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 -1.2417 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 -1.0828 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6023 0.5131 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 0.1177 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 0.3239 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 0.8807 1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 -0.0666 -0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0600 0.1350 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 -0.4199 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3031 1.6061 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5321 -0.6288 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 1.2915 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 1.0475 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7725 1.7557 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 -1.8964 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 -0.6080 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2372 -1.9313 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6593 -1.8610 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 -0.2831 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4011 -1.5161 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 0.9977 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 -0.3576 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7720 0.3052 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -1.3919 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -0.5941 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 1.9263 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3637 1.8788 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 2.1320 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6431 -0.5078 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 -1.6937 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 -0.2246 1.9992 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