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
6.2403 0.3915 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 -0.2347 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0217 0.1058 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 -0.5314 -0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 0.2272 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 1.5010 -0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 -0.4277 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 0.2989 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 -0.3592 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -1.5984 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 0.4031 0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4613 -0.1286 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 0.2266 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 -0.3624 -2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1663 0.4372 1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7093 -0.3321 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6096 0.4870 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9678 -0.1321 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1133 1.4195 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 0.0967 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0232 -1.3310 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 1.1960 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -1.5024 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 1.3669 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 -1.2434 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2711 1.3484 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3522 -0.0930 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5951 0.3967 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2267 -1.2165 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6197 -0.7190 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2179 1.5302 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2352 0.0799 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7278 0.1230 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5032 0.3891 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 -1.2900 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7753 -0.5228 -1.6381 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