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
-2.1339 -1.4737 1.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6642 -0.6533 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 0.0994 -0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -0.0025 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 0.9996 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4705 -1.3643 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3355 0.3980 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 -0.4630 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2212 0.3966 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 0.5590 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 1.3717 -1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 -0.1963 -0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9153 -0.0545 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3015 1.3692 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -0.3821 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6023 -0.9347 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 2.0226 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0640 0.7571 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6272 0.8352 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6729 -2.0692 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1956 -1.3277 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 -1.7488 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2321 -0.5078 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 1.1689 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 0.8018 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 -1.0535 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 0.9900 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3354 1.4082 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5806 1.7716 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 2.0349 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 0.4250 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5461 -0.3977 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 -1.3937 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 -1.9962 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6708 -0.6990 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -0.6906 1.8184 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