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
2.1281 0.8314 1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 0.1611 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 -0.2734 -0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 -0.0008 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6269 1.4601 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6739 -0.6555 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 -0.6493 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5464 -0.1565 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 0.2270 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 -0.1120 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0257 -0.7892 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 0.2974 0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 0.0238 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6176 -1.4541 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 0.6502 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2469 0.6377 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 2.0885 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7035 1.5755 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6242 1.8404 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5915 -1.7623 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7247 -0.4398 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 -0.3574 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 -0.2028 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2544 -0.4619 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9961 -1.7387 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 -0.7370 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4378 0.8101 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7327 -2.0499 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4200 -1.6290 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9837 -1.8253 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 -0.1324 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7269 0.8497 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 1.5277 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7817 1.5052 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5867 -0.1026 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1764 1.0440 0.7370 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