Monomers
Bis(2-ethylhexyl) methylenesuccinate
Identifiers
IUPAC name
bis(2-ethylhexyl) 2-methylidenebutanedioate
InchI
InChI=1S/C21H38O4/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2/h18-19H,5-16H2,1-4H3
InchI Key
CGNRQCGWXXLTIA-UHFFFAOYSA-N
SMILES
CCCCC(COC(=O)CC(=C)C(=O)OCC(CCCC)CC)CC
Canonical SMILES
CCCCC(CC)COC(=O)CC(=C)C(=O)OCC(CC)CCCC
Isomeric SMILES
CCCCC(CC)COC(=O)CC(=C)C(=O)OCC(CC)CCCC
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
5.4519
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
-6.8528 -1.7550 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8897 -0.3376 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6111 0.3790 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2755 0.3460 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0616 1.2069 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9022 0.7851 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4294 -0.5138 -1.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -0.9874 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 -0.2285 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7326 -2.2861 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 -1.8966 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9875 -2.0841 -2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 -1.2599 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 -1.0943 0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8111 -0.8506 -0.8589 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7282 -0.2065 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1435 -1.0502 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0797 -0.3937 2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 0.7530 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 1.9974 2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 2.6744 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7697 -2.3721 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 -2.2165 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 2.6864 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 3.4491 -1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3330 -2.4426 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3733 -1.8351 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 -2.1003 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0937 -0.2454 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6987 0.2654 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7826 -0.1395 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5943 1.4138 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 -0.6929 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1323 0.6512 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 1.0623 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 0.7591 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0012 1.4805 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 -2.7207 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 -2.9945 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 -2.4781 -3.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 -1.6844 -2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2575 0.7331 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6481 0.0854 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2525 -1.3885 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9923 -0.0967 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4620 -1.2073 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4042 1.0021 3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7549 0.4213 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 2.0373 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0389 2.7394 3.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7242 1.9086 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7613 3.3040 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5292 3.3092 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0346 -2.8632 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -3.0482 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7328 -1.5493 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1440 -3.2229 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8615 -1.8821 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8648 2.9804 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 2.8941 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 4.4894 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 2.8762 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4767 3.4348 -0.7780 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 2 0
8 10 1 0
10 11 1 0
11 12 2 3
11 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
17 22 1 0
22 23 1 0
5 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
6 36 1 0
6 37 1 0
10 38 1 0
10 39 1 0
12 40 1 0
12 41 1 0
16 42 1 0
16 43 1 0
17 44 1 0
18 45 1 0
18 46 1 0
19 47 1 0
19 48 1 0
20 49 1 0
20 50 1 0
21 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
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