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
2.4779 1.4371 -1.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 0.4082 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 -0.7081 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2629 -1.8907 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 -2.0755 -2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2845 -3.2105 -1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 -3.4494 -2.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8539 -2.5004 -3.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 -1.3608 -3.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 -1.1568 -3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 -0.6006 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0915 -1.5839 -0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 0.5865 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 0.8097 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 1.0623 2.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 2.2622 3.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 2.5305 2.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0215 1.9303 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 1.8693 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 -2.6968 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9819 -3.9676 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0659 -4.3138 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7626 -2.6620 -4.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4486 -0.6263 -4.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3629 -0.2697 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -0.1479 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8069 0.1513 3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 1.2360 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 2.1699 4.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 3.1698 3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 2.1312 3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 3.6277 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8306 2.5069 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 0.8681 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 1.5773 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2988 2.8865 0.6407 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