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(Trans,Trans)-4-Ethenyl-4′-Propyl-1,1′-Bicyclohexyl
CAS: 116020-44-1 | C17H30
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116020-44-1
Molecular Formula:
C17H30
Molecular Mass:
234.43 g/mol
Names and Synonyms:
(Trans,Trans)-4-Ethenyl-4′-Propyl-1,1′-Bicyclohexyl
1,1′-Bicyclohexyl, 4-ethenyl-4′-propyl-, (trans,trans)-
(trans,trans)-4-Ethenyl-4′-propyl-1,1′-bicyclohexyl
CC 3V
3-HH-V
V-HH-3
(trans,trans)-4-Propyl-4′-ethenyl-1,1′-bicyclohexane
3-Cy-Cy-1d0
3-Cy-Cy-V
3CCV
Identifiers:
SMILES:
C=C[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1
InChI:
InChI=1/C17H30/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15-,16-,17-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.43 g/mol | CAS Common Chemistry |
| 234.4269999999999 g/mol | RDKit | |
| 234.23475095999999 g/mol | RDKit | |
| Canonical SMILES | C=CC1CCC(CC1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H30/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15-,16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=KHDBEDDPFRHGCN-GARHLSDINA-N | CAS Common Chemistry |
| Name | (trans,trans)-4-Ethenyl-4′-propyl-1,1′-bicyclohexyl | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.5853000000000055 | RDKit |
| Molar Refractivity | 76.00100000000006 | RDKit |
