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
1.9585 -0.8818 0.9727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 -0.0933 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 0.4268 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 0.1257 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5469 -1.3652 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 0.5936 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2123 0.8223 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4585 0.2352 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 -0.3004 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 0.0147 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 0.8028 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0577 -0.5382 0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3151 -0.1696 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4413 -0.8264 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4490 1.3387 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 -0.5451 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3715 -1.7246 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 -1.4646 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 -1.9530 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 1.6382 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 -0.0804 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6479 0.5931 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1674 0.2864 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7286 0.9742 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3554 1.8504 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 0.9067 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 -0.9944 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8160 -0.1516 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1296 -1.8176 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 -1.0158 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 1.8257 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 1.7766 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 1.5832 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2564 0.3774 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4332 -1.1595 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2506 -1.0902 -1.9023 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