Monomers
Cyclohexyl 2-cyano-3-phenylprop-2-enoate
Identifiers
IUPAC name
cyclohexyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C16H17NO2/c17-12-14(11-13-7-3-1-4-8-13)16(18)19-15-9-5-2-6-10-15/h1,3-4,7-8,11,15H,2,5-6,9-10H2
InchI Key
TWQLJXGSUOWDKJ-UHFFFAOYSA-N
SMILES
N#CC(=Cc1ccccc1)C(=O)OC1CCCCC1
Canonical SMILES
C1CCC(CC1)OC(=O)C(=CC2=CC=CC=C2)C#N
Isomeric SMILES
C1CCC(CC1)OC(=O)C(=CC2=CC=CC=C2)C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C16H17NO2
Heavy Atom Count
19
Molecular Weight
255.317
Exact Molecular Weight
255.1259
Valence Electrons
98
Radical Electrons
0
tPSA
50.09
MolLogP
3.4695
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
1
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
1
MOL File
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
2.5775 3.4617 1.4166 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 2.4332 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3462 1.2930 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 0.8436 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 1.1329 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 2.4288 -2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 2.6030 -3.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 1.5275 -3.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3552 0.2735 -3.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 0.0517 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 0.6949 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2148 1.3806 2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 -0.2440 1.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -0.6808 2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 0.0478 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 -0.8198 2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2247 -2.0481 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8630 -2.5912 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 -2.1402 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 -0.1192 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5401 3.2808 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 3.6039 -3.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4667 1.6832 -4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8748 -0.5837 -3.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0787 -0.9379 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 -0.2479 3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 0.9905 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 0.1339 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -1.1947 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 -0.2378 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 -1.7724 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7253 -2.8562 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 -2.3803 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9380 -3.7121 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -2.7600 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1064 -2.5382 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
10 5 1 0
19 14 1 0
4 20 1 0
6 21 1 0
7 22 1 0
8 23 1 0
9 24 1 0
10 25 1 0
14 26 1 0
15 27 1 0
15 28 1 0
16 29 1 0
16 30 1 0
17 31 1 0
17 32 1 0
18 33 1 0
18 34 1 0
19 35 1 0
19 36 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers