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
4.4922 -0.7312 -1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0030 0.1953 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1734 -0.0124 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 0.2664 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 -0.7195 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2753 -1.8754 0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4370 -0.4879 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -1.4937 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8529 -1.3209 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 -2.2801 0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -0.0885 -0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7939 0.0351 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4100 1.0433 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8930 1.0895 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 0.5207 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7559 0.7971 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6065 -0.2660 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1530 -1.6733 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -0.9952 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0057 1.2375 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 -0.0987 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 -1.0857 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 0.4710 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 -2.4825 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3152 -0.9353 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2616 0.6541 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9309 2.0392 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4788 0.5748 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1408 0.5589 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2774 2.1323 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 0.0974 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1347 0.2394 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0020 1.6487 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7795 1.1361 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 1.6552 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 0.1546 2.6587 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