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
2.4728 -3.4120 -1.4393 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -2.4788 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 -1.2888 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 -0.1156 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 0.1016 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2366 0.7802 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4666 0.9915 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 0.4837 -2.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6490 -0.2230 -2.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4489 -0.4017 -2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0758 -1.4276 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6179 -2.5520 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 -0.3747 0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -0.5105 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2494 0.0023 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 0.1155 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4081 1.3058 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 1.3363 2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4044 -0.0238 2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 0.7541 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0599 1.1696 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2784 1.5264 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5891 0.6070 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8700 -0.6075 -3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 -0.9322 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 -1.6371 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 -0.7987 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 0.9722 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6923 -0.8086 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3526 0.2885 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 2.2771 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1765 1.2303 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 1.5706 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4024 2.1211 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 0.0659 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 -0.7303 2.8753 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