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
1.1143 1.1627 2.3433 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 0.2886 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 -0.7672 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 -1.8807 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 -2.1721 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2031 -1.8593 3.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -2.1174 4.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 -2.7008 3.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 -3.0194 2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6884 -2.7631 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 -0.6514 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -1.5894 -1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 0.4693 -0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 0.5799 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 0.7688 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6549 2.1723 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1716 3.0878 -2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6552 3.0355 -2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 1.6362 -2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3739 -2.6921 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2656 -1.4122 3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 -1.8726 5.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0666 -2.9252 4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5562 -3.4824 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 -3.0070 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 -0.3862 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 0.1566 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 0.3394 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3350 2.5938 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7822 2.1971 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 4.1309 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 2.6772 -3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 3.1692 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 3.7596 -2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7887 1.4947 -3.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 1.5789 -2.7965 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