Monomers
dioctyl (E)-2-methylbut-2-enedioate
Identifiers
IUPAC name
dioctyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C21H38O4/c1-4-6-8-10-12-14-16-24-20(22)18-19(3)21(23)25-17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3/b19-18+
InchI Key
IQFUHDDDWSCGEL-VHEBQXMUSA-N
SMILES
CCCCCCCCOC(=O)/C=C(/C(=O)OCCCCCCCC)\C
Canonical SMILES
CCCCCCCCOC(=O)C=C(C)C(=O)OCCCCCCCC
Isomeric SMILES
CCCCCCCCOC(=O)/C=C(\C)/C(=O)OCCCCCCCC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C21H38O4
Heavy Atom Count
25
Molecular Weight
354.531
Exact Molecular Weight
354.277
Valence Electrons
146
Radical Electrons
0
tPSA
52.6
MolLogP
5.7401
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
63 62 0 0 0 0 0 0 0 0999 V2000
-8.7637 1.7206 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4049 1.8690 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8045 0.4771 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6462 -0.1686 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0019 -1.4845 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5801 -1.6272 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 -0.9650 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 0.4814 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 0.5560 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 -0.0233 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 -0.6031 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8766 0.0973 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 -0.3637 -2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 -1.1126 -1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -1.4457 -0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -1.5213 -2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 -2.2461 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -1.4107 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5411 -0.1811 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 0.7460 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2653 0.1183 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7622 1.2015 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8906 0.6045 2.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0349 0.1388 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -0.0889 -3.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6761 1.9071 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1453 0.6801 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4883 2.4341 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7324 2.4051 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5457 2.3741 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6490 -0.1832 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9759 0.4847 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0285 0.5534 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6286 -0.1881 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5229 -2.1125 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2568 -2.0910 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1160 -1.4629 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3671 -2.7876 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -1.0823 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 -1.5330 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 1.2183 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5912 0.8069 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4975 0.6726 -2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1709 -2.4831 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -3.1940 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -1.1121 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7457 -1.9760 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2627 -0.5580 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 0.3318 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 1.0003 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4907 1.6763 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1233 -0.1904 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9044 -0.7599 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1956 2.0493 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9399 1.4615 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2769 1.3624 3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 -0.2922 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0681 0.7373 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9885 0.3400 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9547 -0.9166 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4918 0.6037 -3.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -1.0463 -4.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2241 0.3052 -4.3485 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 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 3
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
13 25 1 0
1 26 1 0
1 27 1 0
1 28 1 0
2 29 1 0
2 30 1 0
3 31 1 0
3 32 1 0
4 33 1 0
4 34 1 0
5 35 1 0
5 36 1 0
6 37 1 0
6 38 1 0
7 39 1 0
7 40 1 0
8 41 1 0
8 42 1 0
12 43 1 0
17 44 1 0
17 45 1 0
18 46 1 0
18 47 1 0
19 48 1 0
19 49 1 0
20 50 1 0
20 51 1 0
21 52 1 0
21 53 1 0
22 54 1 0
22 55 1 0
23 56 1 0
23 57 1 0
24 58 1 0
24 59 1 0
24 60 1 0
25 61 1 0
25 62 1 0
25 63 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers