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
2.2550 1.3021 1.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 0.5077 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5851 -0.2703 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 -0.2208 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 -0.5573 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 1.1185 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 -1.2605 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 0.3993 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3158 -0.4221 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7460 -0.4982 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 -1.2919 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 0.2859 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 0.2228 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 0.5804 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5673 1.2636 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 -1.1568 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7811 -0.5215 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4004 0.1337 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -1.5992 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5866 0.9841 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 1.4290 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4092 1.8990 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 -0.9689 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 -2.2432 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6057 -1.2606 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 1.0312 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 -1.0554 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 1.3390 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3547 -0.3005 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 1.0427 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 2.0868 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5567 1.6439 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 0.7979 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5977 -1.7379 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 -1.6904 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5996 -1.0122 1.0148 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