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
6.4032 0.8786 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 1.1603 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3119 -0.1469 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0322 -0.0063 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 -0.3091 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 -0.7405 1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 -0.1352 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 -0.4312 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8535 -0.2665 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9595 0.1718 -1.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0470 -0.5602 0.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 -0.4079 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1464 0.6411 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4971 0.8014 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0682 -1.7106 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1731 -1.1355 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7873 1.7589 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4056 0.0266 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1772 0.7075 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5340 1.8659 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2301 1.6064 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 -0.5419 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 0.2351 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 -0.8000 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -0.0144 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6521 1.6283 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2607 0.3367 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5437 0.3278 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7803 1.8857 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2477 0.2775 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 -2.2220 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1426 -1.5507 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 -2.3883 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2475 -0.9630 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1973 -1.0660 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7592 -2.1558 -0.3456 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