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
5.3191 2.0840 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3327 1.3006 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 0.1862 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7813 -0.4760 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 -0.5187 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 0.0615 -0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -1.1962 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 -1.3586 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6528 -0.8556 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 -0.1884 -0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0514 -1.1169 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9347 -0.6391 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9855 0.2846 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 1.4981 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6879 -1.8317 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7133 -0.7257 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2410 3.1498 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1346 2.0152 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3503 1.7667 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 1.9893 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 0.8497 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 0.6158 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 -1.6781 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -1.9367 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -0.0908 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6889 -0.2475 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5949 0.6477 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8806 1.7102 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5374 2.4229 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 1.4141 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8410 -2.5690 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6607 -1.5393 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 -2.3165 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3242 -1.1884 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2640 -1.4398 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 -0.0834 -1.3376 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