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
-2.9098 0.9357 -1.3989 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 0.3113 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 -0.4365 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 -1.3884 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1455 -1.7134 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 -1.8558 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2617 -2.1526 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8776 -2.3195 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1076 -2.1797 2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7768 -1.8841 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1359 -0.1598 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 -0.8171 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 0.8246 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 1.0525 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 2.4144 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 2.3568 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 1.1828 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0802 0.8520 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 0.9319 -2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0090 -1.9234 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4723 -1.7404 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8431 -2.2597 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9289 -2.5501 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5753 -2.3062 3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -1.7685 3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 0.3267 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9810 2.7278 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3166 3.1515 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5193 3.3181 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 2.1925 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7332 1.4757 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 0.3099 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 -0.2268 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5746 1.4070 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 0.0496 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3073 1.8613 -2.6784 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