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
0.8019 -2.2425 -2.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -1.3571 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 -0.2814 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 0.0680 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7012 -0.6133 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7820 -0.9737 -2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 -1.6379 -2.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9657 -1.9489 -1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 -1.5941 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 -0.9443 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 0.4667 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4561 1.4274 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0475 0.1355 -0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 0.8145 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9926 1.3269 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 1.7297 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8751 1.4241 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 0.4346 1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9888 -0.2337 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7976 0.8980 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9752 -0.7348 -2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9538 -1.9107 -3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8463 -2.4640 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7170 -1.8210 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7247 -0.6604 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 1.6337 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 0.5160 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 2.1596 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 2.8469 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 1.3125 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9437 1.0584 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 2.3636 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 0.9066 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 -0.3824 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 -0.7777 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3279 -0.9448 0.4053 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