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
-4.5857 2.8011 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7679 1.5899 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 1.4059 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 0.3367 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9738 -1.0700 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 -2.1040 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 -2.0782 0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3710 -1.2168 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -0.3930 -0.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3943 -1.3904 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 -0.7926 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 0.3145 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 1.3411 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 2.3791 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8198 2.3918 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3882 1.3978 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6110 0.3967 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 -2.5556 2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9546 -3.4028 2.8384 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2483 -1.5585 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 -3.0575 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9762 3.6878 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5774 2.7931 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6431 2.6407 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 0.8214 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4910 1.9706 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0965 2.4014 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0714 1.2126 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0574 0.5305 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8009 0.5688 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 -1.1674 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 -2.0159 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 -3.1313 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0382 -1.2171 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 1.4084 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9723 3.1658 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4316 3.1991 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4611 1.3821 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0480 -0.3891 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 -1.0001 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 -1.4390 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 -3.6382 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5975 -3.2025 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0715 -3.3172 0.3380 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