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
-5.7238 0.4042 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5359 -1.0581 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 -1.3416 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 -0.4920 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8224 -0.4945 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -1.7949 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2826 -1.7047 0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 -0.7447 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 -0.1351 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 -0.5057 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 -0.0915 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4742 0.1604 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6532 1.3888 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8941 1.8197 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9766 1.0737 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 -0.1327 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5444 -0.5522 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 -0.4221 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1023 -0.3462 2.2827 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 0.7326 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 1.9569 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7725 0.4457 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6705 1.0179 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 0.6905 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5573 -1.2092 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1607 -1.7726 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9362 -2.4554 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8331 -1.2312 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4434 -1.0132 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 0.5019 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 -0.2637 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3639 -2.4360 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5345 -2.4424 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 -0.0055 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8027 1.9541 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0240 2.8083 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9877 1.4546 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6670 -0.6764 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4440 -1.5147 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 0.7484 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 0.9755 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 1.6339 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 2.2575 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8788 2.8112 0.9159 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