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
6.5181 0.0043 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1131 -0.5269 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 0.3010 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9994 -0.2815 0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 0.3991 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 1.5778 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 -0.2222 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 0.4381 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -0.1966 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9186 -1.3779 0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 0.4253 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 -0.2665 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1393 0.5117 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4778 -0.1513 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9042 -0.4303 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 0.3531 1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8925 -0.3798 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 1.0914 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1250 -0.3493 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 -1.5677 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 -0.5683 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 1.3269 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 -1.2554 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 1.4635 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 -1.2800 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6156 0.6210 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 1.5288 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9964 0.4108 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1190 -0.0256 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3518 -1.2085 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3523 -1.2614 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8007 0.4586 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9368 -0.7672 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7786 -0.6159 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 1.1124 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9287 0.7086 1.6984 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