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Molecule
Trans-4′-Pentyl[1,1′-Bicyclohexyl]-4-One
CAS: 84868-02-0 · C17H30O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84868-02-0
- Molecular Formula
- C17H30O
- Molecular Mass
- 250.43 g/mol
Identifiers
CAS Registry Number
84868-02-0
SMILES
CCCCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1
InChI Key
OZLFNAZSDVXEFU-SHTZXODSNA-N
InChI
InChI=1/C17H30O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h14-16H,2-13H2,1H3/t14-,15-
Names and Synonyms
- Trans-4′-Pentyl[1,1′-Bicyclohexyl]-4-One Systematic Name
- [1,1′-Bicyclohexyl]-4-one, 4′-pentyl-, trans- Synonym
- trans-4′-Pentyl[1,1′-bicyclohexyl]-4-one Synonym
- 4-(trans-4-Pentylcyclohexyl)cyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.43 g/mol | CAS Common Chemistry |
| 250.4259999999999 g/mol | RDKit | |
| 250.426 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(CC1)C2CCC(CCCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H30O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h14-16H,2-13H2,1H3/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=OZLFNAZSDVXEFU-SHTZXODSNA-N | CAS Common Chemistry |
| Name | trans-4′-Pentyl[1,1′-bicyclohexyl]-4-one | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.132400000000005 | RDKit |
| 5.1324 | RDKit | |
| Molar Refractivity | 76.55500000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 250.22966558 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.
External Resources
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MW = 250.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H30O.
