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
1.8471 -1.6267 1.7922 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 -0.8937 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4041 0.0387 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 0.5802 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 0.3979 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6473 0.3600 -1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0125 0.1881 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5849 0.0416 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7622 0.0749 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4020 0.2476 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 0.3023 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 1.0753 -1.3963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 -0.2511 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 -0.0497 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 -1.2920 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5564 -1.0355 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2519 -0.1807 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4651 1.0945 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 0.6559 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0805 1.2821 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 0.4813 -2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6364 0.1738 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6589 -0.0956 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2179 -0.0438 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 0.2758 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 0.6436 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -2.0850 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6680 -1.6717 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7481 -0.7268 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0801 -2.0454 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2333 -0.7508 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3045 0.0161 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 1.6321 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0077 1.6937 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 -0.0182 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 1.5112 1.4576 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