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
2.1833 0.2713 3.6826 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 0.0721 2.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 -0.1673 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 -0.6036 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3739 -0.8725 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 0.0350 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5229 -0.1470 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1228 -1.3193 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3468 -2.2423 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -2.0210 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 0.1598 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 0.5485 2.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9780 0.0984 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 0.4274 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 -0.6603 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 -0.2676 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 1.1713 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 1.9879 -1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4422 1.7333 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 -0.7732 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 0.9635 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1670 0.5471 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1887 -1.4979 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7655 -3.1830 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4117 -2.7808 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 0.6978 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 -1.5066 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6997 -1.1618 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 -0.3052 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2701 -0.9195 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 1.2429 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7258 1.3481 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 3.0622 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4778 1.6688 -2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 1.7882 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 2.6056 -0.1337 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