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
4.5682 1.3566 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1617 -0.0390 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3325 -0.7732 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 -0.8735 0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 -0.3125 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0785 0.3316 -1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6025 -0.4873 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4877 0.0288 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7725 -0.1630 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 -0.8172 1.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 0.3767 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 0.1891 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 -0.4710 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 0.4610 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 1.5744 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9859 -2.1189 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 1.9136 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4815 1.1771 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0036 1.8193 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2268 0.0274 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 -0.5547 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -0.1889 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5173 -1.0558 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4185 0.5954 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0996 -0.4079 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5391 -1.3840 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0771 -0.7551 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 0.0181 -2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1694 0.6563 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6388 1.4240 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 1.8286 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3347 2.3318 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8500 1.5783 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0185 -1.9180 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4904 -2.7279 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0938 -2.6404 0.3611 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