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
-8.9048 -2.2672 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4492 -1.2526 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0355 -1.5808 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5286 -0.6320 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5397 0.7642 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0119 1.7634 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 1.4937 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6327 1.5344 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 1.2796 0.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 2.0056 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1465 3.0041 1.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 1.6408 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3947 0.6107 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 0.2740 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 1.0066 2.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -0.7982 1.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7594 -1.1506 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7653 -0.0614 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7335 0.2484 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7278 1.3324 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1292 0.9498 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5367 -0.2746 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9608 -0.6938 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2857 -1.9169 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 -0.2489 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2114 -3.1237 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9408 -2.5777 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8897 -1.7703 -3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0793 -1.2703 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4446 -0.2255 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0147 -2.6154 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3502 -1.5561 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1282 -0.6610 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5187 -0.9888 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6261 1.0615 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0763 0.9039 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1799 2.7618 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6551 1.6787 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 2.1881 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5800 0.4697 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 0.7627 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7502 2.5156 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3447 2.2301 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8728 -1.3631 2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 -2.0845 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 0.8215 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7922 -0.3750 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9194 -0.6897 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6869 0.6313 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4232 2.2959 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7274 1.4985 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2554 0.8409 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7855 1.8122 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4331 -0.0228 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8570 -1.1292 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9808 -0.9834 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6749 0.1227 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8147 -2.8174 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9878 -1.8456 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3900 -2.0730 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1962 -0.7326 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 0.3616 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3923 -1.0823 -0.0660 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