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
-4.6962 0.3606 -3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 -0.0568 -3.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2999 0.9813 -3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 1.0455 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 2.1276 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 2.0329 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7817 0.8344 0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 0.8082 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 2.0154 1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -0.1101 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -1.3426 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1257 -2.2653 2.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -2.0694 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4129 -2.9198 2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1613 -3.8604 3.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 -4.0160 4.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 -3.1884 3.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5319 0.6307 2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4692 1.2221 3.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 1.9586 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 2.0182 -3.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4610 0.5568 -3.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0918 -0.3644 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5583 1.3371 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1317 -1.0611 -3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 -0.0516 -4.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 1.9513 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3716 0.5761 -3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7379 0.0378 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1042 1.1228 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5611 3.1081 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 2.8926 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 2.0573 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 -1.7833 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 -1.3522 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4491 -2.7477 2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 -4.4887 4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 -4.7525 4.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -3.3906 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6495 1.0215 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 2.8077 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 1.0814 -3.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 2.6043 -3.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 2.6308 -3.3435 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