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
2.5634 2.1389 -3.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9881 1.5565 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 0.8565 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 0.1380 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -0.0614 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1299 -0.2467 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5097 -0.4253 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0486 -0.4106 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2713 -0.2256 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9350 -0.0532 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1540 0.9608 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 1.6244 -1.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 0.2827 -0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 0.2931 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 -1.1521 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 -1.0745 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8324 -0.5707 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 0.5886 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7062 0.6215 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3378 -0.3752 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7164 -0.2637 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1489 -0.5716 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1074 -0.5464 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6786 -0.2117 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 0.0928 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7193 0.9189 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4229 -1.7079 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1005 -1.5914 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5062 -2.1137 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 -0.4425 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8706 -0.2486 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9987 -1.4086 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 1.5248 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5787 0.6170 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 -0.1226 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 1.6095 1.7230 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