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
-4.8689 1.5991 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5001 1.0551 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2498 -0.2790 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 -0.7036 0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7129 -1.8540 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 -2.4927 1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4649 -2.4261 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 -1.9588 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1338 -0.7878 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 0.0172 -0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 -0.4726 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9014 0.6792 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 0.2987 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0112 -0.4188 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7138 1.6263 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 -0.2377 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6025 1.3203 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2132 1.3876 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7851 2.7235 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 1.0163 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 1.7829 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9701 -1.0009 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 -3.3743 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5658 -2.5800 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 1.2674 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1740 -0.3632 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 1.2160 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 -0.2305 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2861 0.0037 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 -1.5124 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 2.4252 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0206 1.0298 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5679 2.0594 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 -0.6133 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -0.9521 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2301 0.7499 -1.9344 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