Monomers
Dioctyl 2-methylidenebutanedioate
Identifiers
IUPAC name
dioctyl 2-methylidenebutanedioate
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/h3-18H2,1-2H3
InchI Key
NQPOXJIXYCVBDO-UHFFFAOYSA-N
SMILES
CCCCCCCCOC(=O)CC(=C)C(=O)OCCCCCCCC
Canonical SMILES
CCCCCCCCOC(=O)CC(=C)C(=O)OCCCCCCCC
Isomeric SMILES
CCCCCCCCOC(=O)CC(=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
6.3303 2.6881 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4540 1.5078 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 1.3970 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 1.2220 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 0.1446 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 -1.2777 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0610 -2.1528 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 -1.9093 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7586 -1.8455 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -2.8769 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7746 -3.9539 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6581 -2.9185 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 -1.6745 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -0.4945 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -1.7652 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 -2.8782 -1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 -0.6273 -1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 -0.5242 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4236 -1.2735 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8763 -1.2191 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5923 0.0558 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6530 0.9945 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3594 1.5548 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6179 2.5577 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 3.0998 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8874 2.5182 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0838 2.8930 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7019 3.5994 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 0.6192 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0643 1.6813 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4484 0.8057 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8098 2.4778 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9147 2.2468 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 1.1577 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5008 0.4196 -2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4840 0.2373 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7435 -1.8203 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0147 -1.3858 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8853 -3.2154 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1278 -2.2645 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 -2.8707 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4140 -1.1487 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 -3.4499 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 -3.6515 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4546 -0.2583 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2260 0.3895 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8606 0.5476 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 -0.8836 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 -2.3786 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0356 -1.1285 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0654 -1.8249 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3701 -1.8431 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3518 0.6228 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6928 -0.2234 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1916 0.4636 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2819 1.8668 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9134 2.1611 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 0.8106 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 1.9519 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2923 3.3148 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3306 3.3580 3.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4724 2.3466 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 4.0267 1.9788 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 1 0
13 14 2 3
13 15 1 0
15 16 2 0
15 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
24 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
12 44 1 0
14 45 1 0
14 46 1 0
18 47 1 0
18 48 1 0
19 49 1 0
19 50 1 0
20 51 1 0
20 52 1 0
21 53 1 0
21 54 1 0
22 55 1 0
22 56 1 0
23 57 1 0
23 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