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
-4.5979 -2.2827 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 -2.5912 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -1.9360 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4743 -0.4356 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 0.2334 -2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3003 0.0074 -2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 0.3635 -1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 0.0234 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2032 -0.8688 0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 0.6908 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1957 0.3039 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2224 0.9016 2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 2.2688 2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2964 2.9325 3.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2020 2.2020 4.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0925 0.8316 4.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 0.1704 3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6916 1.6980 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 2.5822 -0.3645 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 -0.1825 -3.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 0.5328 -4.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0981 -2.9335 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0895 -2.5564 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 -1.2408 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9919 -3.6903 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 -2.2598 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3545 -2.3058 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8314 -2.3177 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2176 -0.0439 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5969 -0.2118 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 1.3454 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 0.3188 -3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 -1.1474 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 -0.4936 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 2.8935 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3217 4.0066 3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9350 2.7327 4.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7991 0.2377 4.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0604 -0.9065 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3962 0.1312 -3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -1.2699 -3.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 1.5527 -4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 -0.0691 -5.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3240 0.7823 -5.3786 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