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
-1.5990 2.6037 0.5227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 1.4855 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 0.1380 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 -0.5165 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 0.0055 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7176 -0.7808 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 -0.3294 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1439 0.9501 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0588 1.7358 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 1.2729 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 -0.5149 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 -1.7021 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0009 0.1942 0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2681 -0.3371 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 -0.1236 2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9670 -0.8053 2.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 -1.1376 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 -0.0888 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 0.4328 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 -1.5670 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5771 -1.7931 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8476 -0.9396 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1436 1.3522 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1479 2.7414 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9471 1.9288 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 -1.3879 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 -0.4774 2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7290 0.9766 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 -1.7709 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 -0.1947 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8195 -1.1870 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -2.1496 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3130 0.7813 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0489 -0.5388 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 0.2290 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 1.5143 0.1883 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