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
4.9159 -0.0142 -2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0580 -0.3688 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2271 0.5946 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8896 0.4427 -0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 0.0373 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 -0.2298 1.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 -0.0736 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 -0.4599 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 -0.5538 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0282 -0.2851 -1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 -0.9614 0.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1976 -1.0871 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1628 -0.0910 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7254 1.3308 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 -2.4859 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6929 2.0177 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8512 0.4228 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 0.7294 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6316 -0.9303 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1165 -0.3863 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6526 -1.3849 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3326 0.3448 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 0.1596 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4064 -0.7034 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1470 -0.7974 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1508 -0.2685 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 -0.2209 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2145 1.7839 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0495 1.3144 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5970 2.0022 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8291 -2.4734 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 -3.1115 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6216 -2.9950 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3368 2.0719 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 2.3907 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7904 2.6394 -0.1943 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