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
-5.8419 0.0208 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7456 0.3456 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 0.0713 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2609 0.3742 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 -0.2994 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0317 0.1984 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2495 0.1220 1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0084 0.7564 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 1.6821 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 0.4534 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1007 1.1097 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 0.7880 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9482 -0.5029 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2849 -0.7723 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2375 0.2105 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7837 1.5263 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4479 1.7810 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9831 -0.6243 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 -1.4686 1.8569 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 -1.7883 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 -2.5229 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 -0.9201 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9128 0.8839 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7976 0.0317 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 -0.1479 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7909 1.4660 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2770 0.9078 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3172 -0.8174 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 0.1035 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1976 1.4672 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 0.0192 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3026 1.2631 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 -0.3910 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 1.9063 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2223 -1.3186 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6478 -1.7924 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2890 0.0424 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5212 2.2985 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0848 2.8038 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2333 -2.2442 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -2.0098 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 -2.3439 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1510 -3.6222 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 -2.3820 -0.1704 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