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
0.9164 2.3093 1.8580 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0028 1.1699 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 -0.0663 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 -1.0162 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 -1.0266 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 -2.1206 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9347 -2.2470 2.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1947 -1.2613 3.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3727 -0.1608 3.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 -0.0562 2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0844 -0.3577 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 -1.4651 -0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8822 0.5358 -0.6924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 0.2020 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 0.0642 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 1.3001 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1507 1.8414 -2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1858 1.1798 -3.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 1.0971 -2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7923 -1.9407 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6988 -2.9194 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5572 -3.1279 2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0325 -1.3834 4.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6012 0.5967 4.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 0.8068 3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 -0.8409 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 -0.7937 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0029 -0.2164 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 2.0848 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0092 1.0085 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 1.7544 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 2.9207 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 0.1820 -3.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 1.7804 -4.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 0.7132 -3.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 2.1276 -2.5839 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