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
2.5692 3.5435 -0.6626 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0111 2.5553 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 1.3254 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9009 0.2677 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.2241 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0017 -0.9292 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 -1.0292 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9679 0.0332 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 1.1827 1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9236 1.2808 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0902 1.2496 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 2.2221 -0.9978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 0.1043 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 -0.0157 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 -0.2510 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5138 -0.1645 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7158 -1.3730 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8261 -1.1635 -1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3765 -1.0790 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 -0.6484 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -1.7625 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8426 -1.9500 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0084 -0.1033 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7774 2.0021 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4115 2.1963 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5107 0.9743 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 -1.2520 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 0.5652 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5705 0.7534 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2415 -0.1713 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 -2.2523 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7475 -1.4640 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 -0.1869 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 -1.9417 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8045 -0.7346 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 -2.0078 -1.2202 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