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
3.1961 -0.7689 3.1122 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 -0.4810 2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 -0.1174 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 1.0518 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 2.0907 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 2.3893 2.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 3.3712 2.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3429 4.0783 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 3.7878 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 2.8123 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 -1.0582 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 -2.1736 1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5817 -0.8174 -0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -1.7206 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -1.1495 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -0.8518 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 -2.1694 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 -3.0842 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4645 -2.2452 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 1.2968 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 1.8394 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0185 3.5511 3.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 4.8443 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 4.3583 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7352 2.5806 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 -2.6224 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 -1.7920 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -0.1579 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 -0.4156 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 -0.1932 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8459 -2.6032 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0981 -1.9478 -3.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9475 -3.7350 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 -3.6758 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 -1.3878 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 -2.8842 -1.9200 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