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
-5.6429 -1.1706 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7160 -0.0433 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 -0.4224 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9691 0.6868 0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5720 0.5912 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1841 -0.5307 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7294 1.7347 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 1.8447 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4862 0.8115 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -0.3618 -0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 1.0997 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7904 0.0965 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 0.5883 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6173 -0.5079 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 -0.1335 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 -0.8697 1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4488 -1.2840 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1484 -0.8677 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1176 -2.1131 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 0.3041 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 0.8010 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1543 -1.2771 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 2.6899 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 2.8384 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -0.8322 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 0.9108 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 1.4560 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2391 -1.1369 -2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5680 -0.0508 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8887 -1.1471 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 0.4546 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7688 0.1345 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 -1.1975 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2422 -1.6836 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 -0.0817 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8676 -1.3310 2.3467 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