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
5.6256 1.7004 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1504 1.4552 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8393 0.0049 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 -0.1624 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7664 -0.4505 1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 -0.5486 2.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3229 -0.6330 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 -0.5404 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 -0.7368 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 -0.9889 1.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7583 -0.6557 -0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -0.8327 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 0.4329 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 1.5747 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 -1.9344 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5038 -0.9384 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8434 2.4020 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9306 2.1713 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1644 0.7403 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 2.1230 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 1.6413 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 -0.1242 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 -0.8539 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 -0.3214 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3962 -1.0520 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 0.7289 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 0.2426 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9323 1.4397 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 1.7138 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 2.4813 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3375 -2.9407 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7641 -1.9051 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 -1.7041 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 -0.3897 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 -1.6416 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 -1.4976 -0.1473 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