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
0.4025 -0.7477 -5.6863 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4540 -0.7003 -4.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5418 -0.6534 -3.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4601 -1.4166 -2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 -1.5631 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 -2.8399 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 -3.0538 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 -2.0069 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 -0.7356 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -0.5248 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 0.1787 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2363 0.8741 -3.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 0.2961 -1.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 1.1112 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 0.4503 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 0.1661 1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5217 1.4989 2.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 2.6409 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 2.2013 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 -2.0244 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -3.6605 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 -4.0877 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 -2.1840 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 0.0997 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 0.5000 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 1.6367 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2074 1.2043 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9595 -0.4173 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 -0.2126 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 -0.5881 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 1.3874 3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 1.6586 3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 3.2002 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6727 3.3704 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 1.8517 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5694 3.0899 -0.3114 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