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
Resources
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
-8.3314 2.1738 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5746 2.5038 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4198 1.1872 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6387 0.2499 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4589 -1.0594 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7063 -2.0530 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3295 -1.5154 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 -2.4870 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2757 -1.9782 -0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9662 -0.8400 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9155 -0.1468 -1.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -0.4782 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 -1.1896 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 -0.7712 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 0.2651 -2.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8642 -1.4815 -1.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2143 -1.3017 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 -0.2028 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 1.1867 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2516 2.1824 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6799 2.3869 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6847 1.3515 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6838 0.7432 1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8027 -0.3001 1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1662 -2.4294 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6096 1.8352 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8985 3.0698 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0455 1.3586 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0933 3.2643 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5393 2.8360 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 1.3861 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4336 0.8001 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6828 0.7748 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1509 0.0829 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9613 -0.8870 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4755 -1.4740 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2562 -2.3343 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5375 -2.9976 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 -0.5506 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -1.4228 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0894 -2.8142 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 -3.4167 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 0.4433 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7844 -2.2484 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5094 -1.1741 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9711 -0.4239 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6613 -0.3645 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4134 1.2951 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4038 1.4444 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7643 3.2174 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 2.0198 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8910 2.8556 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9521 3.2839 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8974 0.5991 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7013 1.9466 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8831 1.4929 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7415 0.1909 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7960 0.1783 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6741 -1.0214 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8345 -0.8748 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3682 -2.2592 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 -3.2081 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 -2.8995 -0.1746 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