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
-5.6647 0.8282 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2971 -0.6464 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 -0.8691 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 -0.1732 -0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8459 -0.7589 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7930 -2.0090 -0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 0.0422 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5001 -0.5486 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 0.2725 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 1.5232 0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -0.2884 0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 0.4562 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 0.0990 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4136 0.8853 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6865 0.0584 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9514 -0.5404 -1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4295 1.0361 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 1.4714 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0737 1.0588 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9207 -0.9541 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2179 -1.2295 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0640 -1.9591 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 1.1087 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 -1.6196 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 1.5464 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 0.4484 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2862 -0.9849 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1515 1.8333 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1968 0.3171 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8649 1.2065 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 -0.1521 2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -0.8676 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2737 0.8772 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9601 0.5328 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0242 -0.8494 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 -1.1514 -2.7320 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