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Molecule
(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
Identifiers
CAS Registry Number
116020-44-1
SMILES
C=C[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1
InChI Key
KHDBEDDPFRHGCN-GARHLSDINA-N
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-
Names and Synonyms
- (Trans,Trans)-4-Ethenyl-4′-Propyl-1,1′-Bicyclohexyl Systematic Name
- CC 3V Synonym
- 1,1′-Bicyclohexyl, 4-ethenyl-4′-propyl-, (trans,trans)- Synonym
- (trans,trans)-4-Ethenyl-4′-propyl-1,1′-bicyclohexyl Synonym
- 3-HH-V Synonym
- V-HH-3 Synonym
- (trans,trans)-4-Propyl-4′-ethenyl-1,1′-bicyclohexane Synonym
- 3-Cy-Cy-1d0 Synonym
- 3-Cy-Cy-V Synonym
- 3CCV Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.43 g/mol | CAS Common Chemistry |
| 234.4269999999999 g/mol | RDKit | |
| 234.427 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 |
| 5.5853 | RDKit | |
| 6.03 | chempirical lib | |
| Molar Refractivity | 76.00100000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8824 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 234.23475095999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 234.43 g/mol. Edit any field — others recompute live.
