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
4.2998 -1.1730 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 0.0313 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 -0.1452 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 -0.2887 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1440 -1.3837 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 -2.3246 -1.6461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 -1.4353 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -0.4620 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4497 -0.5829 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -1.6172 -0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 0.3782 0.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 0.2622 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4011 1.3453 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8895 1.1132 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1562 0.2431 1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 1.1048 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 -1.2165 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6050 -2.0964 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7889 -1.0606 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7845 0.1018 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 0.9455 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7269 -0.9995 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 -2.3154 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 0.4173 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -0.7140 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 2.3050 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1750 1.3583 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0967 0.1698 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3968 1.9517 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3964 1.0370 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3572 -0.7919 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3096 0.6627 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0601 0.8726 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5180 1.0974 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7050 1.2114 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3952 1.9983 -0.8369 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