Monomers
2-Ethylhexyl benzylidenecyanoacetate
Identifiers
IUPAC name
2-ethylhexyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C18H23NO2/c1-3-5-9-15(4-2)14-21-18(20)17(13-19)12-16-10-7-6-8-11-16/h6-8,10-12,15H,3-5,9,14H2,1-2H3
InchI Key
USERUWOLIUCHJH-UHFFFAOYSA-N
SMILES
CCCCC(COC(=O)C(=Cc1ccccc1)C#N)CC
Canonical SMILES
CCCCC(CC)COC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
CCCCC(CC)COC(=O)C(=CC1=CC=CC=C1)C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C18H23NO2
Heavy Atom Count
21
Molecular Weight
285.387
Exact Molecular Weight
285.1729
Valence Electrons
112
Radical Electrons
0
tPSA
50.09
MolLogP
4.3532
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
-3.7564 -3.6518 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 -2.5941 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -1.2466 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2848 -0.2686 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2482 1.1308 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 1.8873 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 1.3982 0.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 1.4706 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 2.0227 -1.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1863 0.9891 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 0.3626 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2572 -0.0657 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4833 -1.2846 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8091 -1.6412 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8097 -0.7507 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5429 0.4646 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 0.8536 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 1.2727 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5063 1.4830 -2.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 1.8823 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 1.3020 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5496 -4.0183 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 -3.2437 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 -4.5192 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 -2.5149 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 -2.8586 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 -1.4342 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 -1.0835 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -0.3096 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 -0.6636 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 1.1721 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 1.8135 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 2.9880 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 0.1524 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 -1.9861 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 -2.5795 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8615 -0.9820 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3036 1.1907 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9724 1.8057 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9464 2.0684 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3089 2.9084 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 0.5683 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 0.9436 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9966 2.0971 -1.6109 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 2 3
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
10 18 1 0
18 19 3 0
5 20 1 0
20 21 1 0
17 12 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 25 1 0
2 26 1 0
3 27 1 0
3 28 1 0
4 29 1 0
4 30 1 0
5 31 1 0
6 32 1 0
6 33 1 0
11 34 1 0
13 35 1 0
14 36 1 0
15 37 1 0
16 38 1 0
17 39 1 0
20 40 1 0
20 41 1 0
21 42 1 0
21 43 1 0
21 44 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers