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
4.7831 -0.7796 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8003 -0.6585 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 0.3191 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4736 -0.0092 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6930 0.8551 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1789 1.9631 -0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 0.5612 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 1.3591 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 1.0505 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5226 1.8249 -1.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -0.1509 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7658 -0.4499 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6591 -0.5792 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6661 0.7155 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 -1.6906 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 0.3864 2.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 -0.0806 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 -0.5146 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0552 -1.8265 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 -0.4239 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5259 -1.6674 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 1.3106 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 -0.3858 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0363 2.2979 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1528 0.4057 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3110 -1.3824 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6761 -0.7909 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7015 0.9523 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 1.5564 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 0.6370 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 -2.4574 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8328 -1.4094 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 -2.1121 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 1.1682 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2279 -0.6223 3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8976 0.6279 3.1668 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