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
-5.9970 -0.5556 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4903 -0.7486 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 0.1811 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 0.0412 0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9548 -0.4083 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -0.6725 2.6285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 -0.5698 1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 -0.2973 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 -0.4514 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3039 -0.8596 2.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 -0.1527 -0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9626 -0.2454 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6301 1.0894 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1166 0.9886 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3275 -1.2198 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3096 1.6113 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5044 -1.5329 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2970 0.1823 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3456 -0.1291 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 -1.7953 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 -0.5365 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 -0.1122 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 -0.9234 2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 0.0527 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4083 -0.6094 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 1.8407 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2942 1.4148 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4988 0.1674 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6179 1.9386 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5071 0.7102 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -0.9660 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 -2.2382 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4045 -1.1709 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 2.1110 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1686 1.6604 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5264 2.2055 0.9537 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