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
-5.9662 0.0103 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5367 -0.4606 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 0.4949 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3116 0.0403 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 0.8690 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7303 1.9790 -0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 0.4620 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4272 -0.7020 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -1.0940 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1579 -2.2061 0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 -0.2360 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -0.5878 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9539 0.3852 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5661 0.3710 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -0.6448 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0621 0.6038 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2281 0.2627 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6447 -0.7852 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0969 0.8936 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5119 -1.4732 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 -0.4956 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7600 1.4937 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 1.1270 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 -1.3516 0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 -1.5866 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7011 1.4224 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0203 0.2448 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 0.1248 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 1.4095 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1781 -0.3545 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 -0.3762 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3234 -1.6875 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 -0.0254 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5828 1.5661 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7601 -0.2086 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 0.5155 2.4164 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