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
5.9990 0.8222 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5954 0.9342 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 -0.1353 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4056 -0.0940 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 0.0241 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 0.0917 2.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0615 0.0640 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 -0.0085 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 0.0276 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 -0.0427 -2.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 0.1441 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0702 0.1841 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 -0.9837 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 -0.9013 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7148 1.4999 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2827 -1.5175 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 1.7628 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7291 0.5308 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0645 0.0492 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6613 0.8542 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1851 1.9097 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 -0.0605 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8791 0.1549 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5294 -0.0999 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0511 0.1093 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2145 -1.9012 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 -1.1156 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6460 -0.2581 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8755 -0.4895 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9560 -1.9007 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 2.2734 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2407 1.4261 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4795 1.8280 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3766 -1.5631 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2203 -1.7225 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4697 -2.2547 0.4660 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