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
-2.2871 -1.8706 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 -0.7376 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 0.3666 0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9608 0.1824 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 1.5298 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3287 -0.5639 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 -0.5582 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 -0.5773 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2407 0.6184 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 0.7978 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 1.9209 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 -0.3029 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -0.1612 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4838 0.5307 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 -1.5688 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4552 0.5916 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1374 2.1812 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6948 1.2887 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 1.9580 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 -0.2960 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6239 -0.2031 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 -1.6436 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 -1.5966 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2200 0.0035 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 -0.6238 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 -1.4865 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3839 1.4860 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 0.2958 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 0.1652 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3465 1.6233 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 -2.1538 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2661 -2.0782 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 -1.5514 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 1.5509 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1587 -0.0019 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 0.8849 -1.8081 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