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
4.5716 -1.2274 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 0.1212 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 0.2638 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 0.0823 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 1.0396 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 2.1680 0.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3566 0.8003 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 1.7667 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 1.5718 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 2.4750 1.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 0.3376 0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8001 0.0843 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2394 -0.2308 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 -0.4836 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 -1.0260 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8169 -0.6167 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3719 -1.3433 -2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7878 -2.0256 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6089 -1.3505 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 0.9162 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8662 0.2662 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2964 1.3205 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 -0.1497 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 2.7638 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 1.0300 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 -1.1254 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0347 0.5878 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9301 -1.3867 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0894 -0.6706 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2582 0.3914 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0196 -0.7153 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 -1.9366 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2761 -1.2698 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 -1.6806 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 -0.2647 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8992 -0.4835 1.1415 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