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
5.9161 -1.2583 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 -1.2376 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 0.1812 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5580 0.3254 0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0188 1.1133 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 1.6950 1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5698 1.2644 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 0.6451 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 0.7835 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 1.5097 1.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6188 0.1472 -0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0237 0.2740 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 -1.1149 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0752 -1.0896 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 0.7945 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 0.7122 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4529 -1.6365 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2033 -1.8773 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3291 -0.2405 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 -1.4871 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9670 -1.9549 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4542 0.7955 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 1.8895 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1427 0.0300 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 0.9272 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1377 -1.4424 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 -1.8199 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4445 -0.1006 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4171 -1.8764 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5785 -1.2648 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0207 0.1825 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2077 1.8293 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6421 0.7110 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5151 1.2652 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6632 -0.0887 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2388 1.4137 -1.2418 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