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
6.1238 0.0215 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 0.5175 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0971 -0.2284 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7941 0.1984 -0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6538 -0.5459 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 -1.7571 0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 -0.0111 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 -0.7272 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 -0.1400 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 1.0673 -0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2484 -0.8369 -0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4860 -0.1944 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3749 -0.1904 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 0.5441 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1717 -1.0068 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9715 -0.1162 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5965 0.7075 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7325 0.1431 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1606 -0.9804 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7343 1.6003 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1194 0.2938 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 -1.3033 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 1.0413 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 -1.7507 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3304 0.8611 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2926 0.3885 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7264 -1.1941 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1499 0.1509 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6216 0.4451 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 1.6135 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1570 -0.6112 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4891 -1.1073 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -2.0430 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 -0.3946 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8745 -0.7477 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2429 0.9654 -1.3375 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