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
-8.4485 0.8137 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3026 0.0858 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0442 0.8728 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 0.1803 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 -1.1472 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4604 -1.8536 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2141 -1.3421 -0.8849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 -0.2970 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 0.3188 -2.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 -0.0188 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 1.0585 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1612 1.8611 -2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 1.2831 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 2.2100 -2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5487 0.5150 -0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 0.7023 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 -0.2943 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8966 -0.0692 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2144 1.2892 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7300 1.3649 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0122 2.7457 1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3111 -1.7186 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8822 -2.0714 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 -1.1777 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 -2.6144 1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4202 0.3102 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5050 1.8508 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2386 0.7934 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5652 0.0733 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2489 -0.9599 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8043 1.1493 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1836 1.8343 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 0.8754 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0816 0.1650 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 -1.8019 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3575 -2.9244 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7653 -2.1019 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 -0.9929 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 0.1639 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 2.6653 -3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 1.8295 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4632 0.5130 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 1.7236 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8230 -0.1891 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2739 -0.8783 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4175 -0.1801 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6726 1.5270 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0346 2.0463 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2073 1.2355 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0663 0.5842 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0201 3.4792 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1867 3.0476 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9539 2.7786 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6796 -2.4513 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -1.8176 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 -1.7657 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 -1.7175 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 -3.1917 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 -0.8220 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 -0.5830 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5905 -3.3081 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 -2.7925 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9075 -2.8646 1.6945 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