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
0.9367 1.0582 -2.3169 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 0.7686 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 0.4136 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 0.5485 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 1.0450 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 2.0800 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7810 2.4862 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9328 1.8394 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8523 0.7933 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5943 0.4354 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 -0.0986 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0476 -0.4001 2.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 -0.2501 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 -0.7504 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4703 0.3526 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 0.7656 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8091 -0.4457 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -1.6841 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 -2.0047 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 0.2515 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 2.6095 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9218 3.2989 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8995 2.1705 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7558 0.2943 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5349 -0.3945 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 -0.9623 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 1.2283 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 0.0669 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 1.4043 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7283 1.3121 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8402 -0.5603 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5911 -0.3557 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3296 -2.4904 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9635 -1.4552 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1970 -2.7346 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -2.4231 -0.3561 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