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
-4.0736 -1.1457 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 -0.4005 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9608 0.9516 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5783 0.6903 -0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 1.0415 -1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5136 1.6157 -2.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 0.7456 -1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 0.1512 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 -0.0974 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2209 0.2480 -2.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 -0.7300 -0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8439 -0.9572 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 -0.2691 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 1.2175 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0590 -2.4603 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 1.7916 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 -0.7162 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 -1.0628 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 -2.1900 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 -0.9972 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 -0.3180 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4057 1.4639 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 1.0487 -2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 -0.1644 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1423 -0.5794 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7657 -0.4079 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 -0.6987 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4593 1.5765 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1758 1.7704 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4383 1.3908 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 -3.0174 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7697 -2.8184 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4121 -2.6947 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7853 1.2753 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 2.7321 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1828 2.0144 1.3875 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