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
-2.5996 0.2290 2.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 0.1851 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 0.3179 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9313 0.4991 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4157 1.7386 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 0.6586 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7151 -0.6797 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 -0.0029 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 -0.0514 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7453 -0.2367 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 -0.3528 1.6191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 -0.2931 -0.6191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9695 -0.4726 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6612 0.6153 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5038 -0.4629 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3375 -1.7955 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 2.5940 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3366 2.0830 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7476 1.5706 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 1.6164 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 -0.1615 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3016 0.6490 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9693 -1.3529 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 -1.2784 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6900 -0.3111 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 -0.1024 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 0.0523 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0443 1.0649 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9991 1.4012 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6152 0.1860 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4485 0.1350 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -1.4984 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 -0.0592 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 -2.1881 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 -1.7140 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5249 -2.5824 -0.6762 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