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
-5.5186 -1.6314 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6420 -0.7268 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7834 0.0812 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 0.9171 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 0.7046 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 -0.2088 0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7450 1.5622 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5422 1.5354 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4302 0.6496 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 -0.2534 0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 0.8290 -0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 0.0196 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -0.7052 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6595 -1.5637 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6220 0.9129 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 0.9636 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0162 -2.4180 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9672 -2.0090 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3420 -0.9622 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2555 -0.0352 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 -1.3133 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 -0.6349 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3093 2.3249 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 2.3082 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 -0.7158 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0709 -1.3045 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 0.0512 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6124 -1.0107 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 -2.4013 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 -1.9765 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7633 1.9236 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0324 1.1133 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6026 0.4568 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1617 1.9792 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6412 1.0359 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6132 0.5029 2.3563 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