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
-6.1988 -0.8082 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8822 0.6388 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 1.0152 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4428 0.1223 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 0.4161 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 -0.6006 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 -0.3976 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2413 -1.2976 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7516 -2.2432 1.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 -1.1030 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 -0.9609 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 -0.0851 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6038 1.2828 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4699 2.1044 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4829 1.5563 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5650 0.1806 -1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7009 -0.5972 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 -2.8682 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0574 -4.0280 0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 0.3725 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3750 0.7395 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8555 -1.4772 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7860 -1.1665 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3109 -0.9687 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6724 1.2436 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9542 0.8664 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 0.9387 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 2.0673 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5201 0.2137 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7015 -0.9574 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7069 1.3942 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 -1.5774 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 -0.5563 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 -1.7422 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8257 1.7444 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3795 3.1802 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1503 2.2027 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3733 -0.2069 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7728 -1.6718 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 1.1140 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9587 -0.6624 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -0.1480 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 1.4388 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 1.2916 -2.2843 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