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
9.8140 -1.1808 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7152 -1.8909 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6271 -0.9059 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 -1.5481 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3969 -0.5808 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7764 0.0212 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6902 0.9745 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 1.6367 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 2.5114 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9313 2.0451 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 0.8166 -0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 2.9860 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 2.1796 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 2.4063 -2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 1.1280 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 0.8705 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 0.3302 -1.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 -0.7008 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4196 -1.3318 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 -0.2648 -1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 0.3181 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3630 -0.5169 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1725 -1.7448 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4507 -1.6834 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2096 -0.7326 2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6325 -0.8624 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2329 -1.8583 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4661 -0.2656 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3659 -2.7606 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1344 -2.3051 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3014 -0.4617 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0617 -0.1170 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1223 -2.4668 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9156 -1.8865 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 -1.1026 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8219 0.2249 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 -0.7963 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5004 0.4875 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0291 0.3774 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 1.7791 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 2.2576 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 0.8855 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 3.6646 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5631 3.5724 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 1.8435 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 3.1873 -3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7658 -1.4744 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9672 -0.2628 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7465 -1.5414 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8200 -2.2879 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8773 -0.5281 -2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 0.6010 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6374 0.7803 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7390 1.2537 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0994 0.1378 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0174 -0.8007 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8244 -2.6484 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2551 -2.0957 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5175 -2.6950 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4207 -1.3953 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2678 -1.0547 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6460 -0.7615 3.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1172 0.2702 2.2098 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