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
-3.5890 -2.4425 0.9897 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 -1.7101 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6001 -0.8174 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6584 0.4863 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8734 1.1103 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 2.2877 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4398 2.9447 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 2.4530 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7975 1.2881 2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 0.6291 2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -1.4181 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 -2.6560 -0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -0.6184 -0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8907 -1.1863 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 -0.9483 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3106 -1.3622 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 -0.3370 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3158 0.1578 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 -0.7801 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7673 1.0680 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 2.6785 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7764 3.8571 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1132 2.9823 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 0.8877 3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3259 -0.2757 2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -2.3016 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 0.1127 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9645 -1.5994 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1663 -1.3747 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 -2.3412 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 0.5267 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2643 -0.8033 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 0.2131 -3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 1.1809 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 -1.6486 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2458 -0.2433 -2.5843 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