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
-6.4803 0.6234 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 0.2475 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 -0.2327 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 -0.5752 -0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 0.0249 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0018 0.9276 1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -0.3973 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5591 0.1834 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -0.2420 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0720 -1.1402 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 0.3799 0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 0.0164 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0698 1.1810 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4553 0.7329 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 -0.5413 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9798 -1.4693 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9095 -0.0392 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0786 0.6070 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5374 1.7012 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 -0.5653 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5902 1.1338 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 0.5778 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 -1.1818 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 0.9645 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 -0.7889 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 1.9844 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5739 1.5556 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8526 -0.0394 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4718 0.3031 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 1.5986 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3804 0.3060 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2447 -1.0625 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7540 -1.2930 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2794 -2.3514 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8387 -1.7757 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3359 -1.3537 1.6816 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