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
2.4183 0.6885 -1.9017 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9434 0.3991 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3391 0.0492 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 -0.1121 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 0.0381 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1244 0.6993 2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4875 0.8732 2.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3336 0.3968 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 -0.2582 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 -0.4335 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -0.1300 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 -0.4261 1.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 0.0169 -0.5878 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 -0.1621 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8940 -1.3320 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4068 -1.3649 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0317 -0.1850 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 0.8687 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 1.0767 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 -0.3821 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 1.0718 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 1.3991 3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4005 0.5584 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4533 -0.6316 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 -0.9504 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 -0.4012 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7661 -1.1794 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5147 -2.3019 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5614 -1.2219 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8551 -2.3246 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7828 0.3060 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5808 -0.4596 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 1.8161 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 0.6574 -2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 1.8596 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7155 1.4818 0.0520 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