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
2.2701 -0.2829 -1.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7085 -0.0704 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 0.2386 0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 0.3019 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5577 0.6607 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 1.4031 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5658 -0.9648 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2760 -0.1359 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 0.0972 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 0.0466 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 0.2731 1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 -0.2515 -0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9724 -0.3012 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 -1.3592 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 0.9991 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6871 -0.6526 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3247 -0.1056 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 0.6061 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 1.6740 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 2.1607 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 1.8271 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 0.9247 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2293 -1.8740 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 -0.9902 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -0.8861 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3476 -0.3754 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 0.3365 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 -0.9584 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2654 -1.7263 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8017 -2.1893 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 0.9923 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1086 1.8814 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4546 1.0040 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7021 -1.0434 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 0.2191 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 -1.4790 -1.6730 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