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
6.3450 -1.1149 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 -1.0801 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 0.2672 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 0.1258 0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8496 0.2879 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9428 0.5615 -1.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 0.1402 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 0.2999 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 0.1534 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 -0.1216 1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0021 0.3217 -0.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2657 0.1801 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0978 -0.8956 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4257 -1.0106 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9607 1.5276 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 1.3662 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1393 -1.2161 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4736 -2.0273 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6036 -0.2455 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -1.3793 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 -1.8461 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 0.5108 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4588 -0.0941 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4854 0.5378 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 -0.0643 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 -1.8625 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1662 -0.6861 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2168 -0.3922 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7623 -2.0744 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2800 -0.7831 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3089 2.2603 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 1.5139 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 1.7667 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3981 2.2518 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9019 1.6852 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4350 1.1358 1.5013 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