Monomers
DI-Sec-butyl fumarate
Identifiers
IUPAC name
dibutan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h7-10H,5-6H2,1-4H3/b8-7+
InchI Key
MWJNGKOBSUBRNM-BQYQJAHWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(CC)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC(C)CC
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
-6.1714 0.3089 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6909 0.5867 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9290 -0.0652 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5529 0.1654 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 -0.8588 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -2.0159 -0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 -0.6039 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 0.6002 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 0.8774 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 2.0441 -0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 -0.1717 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0177 0.1240 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 -0.3094 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9953 -0.0323 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -0.6808 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5325 0.2845 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7897 1.0585 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3551 -0.7054 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4269 0.2642 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 1.6752 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 0.1649 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0864 -1.1755 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 -1.4482 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 1.4301 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 1.2049 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 -1.4095 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 0.1458 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4139 0.5591 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5855 -0.9671 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1253 0.4974 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5357 -0.1175 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 -0.9170 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 -1.6118 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0615 1.2582 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 0.3168 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2307 -0.4764 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
3 16 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
2 21 1 0
3 22 1 0
7 23 1 0
8 24 1 0
12 25 1 0
13 26 1 0
13 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