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Molecule
(Trans,Trans)-4-Pentyl-4′-Propyl-1,1′-Bicyclohexyl
CAS: 92263-41-7 · C20H38
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92263-41-7
- Molecular Formula
- C20H38
- Molecular Mass
- 278.52 g/mol
Identifiers
CAS Registry Number
92263-41-7
SMILES
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1
InChI Key
KDVKBFMGDZIYON-UBBSCCEANA-N
InChI
InChI=1/C20H38/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h17-20H,3-16H2,1-2H3/t17-,18-,19-,20-
Names and Synonyms
- (Trans,Trans)-4-Pentyl-4′-Propyl-1,1′-Bicyclohexyl Synonym
- 1,1′-Bicyclohexyl, 4-pentyl-4′-propyl-, (trans,trans)- Synonym
- (trans,trans)-4-Pentyl-4′-propyl-1,1′-bicyclohexyl Synonym
- CCH 35 Synonym
- 3-HH-5 Synonym
- CC 3-5 Synonym
- CC35 Synonym
- (trans,trans)-4-Pentyl-4′-propyl-1,1′-bicyclohexane Synonym
- 5CC3 Synonym
- 3CC5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.52 g/mol | CAS Common Chemistry |
| 278.524 g/mol | RDKit | |
| Canonical SMILES | CCCCCC1CCC(CC1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C20H38/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h17-20H,3-16H2,1-2H3/t17-,18-,19-,20- | CAS Common Chemistry |
| InChI Key | InChIKey=KDVKBFMGDZIYON-UBBSCCEANA-N | CAS Common Chemistry |
| Name | (trans,trans)-4-Pentyl-4′-propyl-1,1′-bicyclohexyl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.979600000000008 | RDKit |
| 6.9796 | RDKit | |
| 7.56 | chempirical lib | |
| Molar Refractivity | 89.94600000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 278.297351216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 278.52 g/mol. Edit any field — others recompute live.
