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Molecule
(Trans,Trans)-4-(1E)-1-Propen-1-Yl-4′-Propyl-1,1′-Bicyclohexyl
CAS: 279246-65-0 · C18H32
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 279246-65-0
- Molecular Formula
- C18H32
- Molecular Mass
- 248.45 g/mol
Identifiers
CAS Registry Number
279246-65-0
SMILES
C/C=C/[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1
InChI Key
IASLDLGGHXYCEO-NWYLIVIONA-N
InChI
InChI=1/C18H32/c1-3-5-15-7-11-17(12-8-15)18-13-9-16(6-4-2)10-14-18/h3,5,15-18H,4,6-14H2,1-2H3/b5-3+/t15-,16-,17-,18-
Names and Synonyms
- (Trans,Trans)-4-(1E)-1-Propen-1-Yl-4′-Propyl-1,1′-Bicyclohexyl Systematic Name
- 1,1′-Bicyclohexyl, 4-(1E)-1-propen-1-yl-4′-propyl-, (trans,trans)- Synonym
- 1,1′-Bicyclohexyl, 4-(1E)-1-propenyl-4′-propyl-, (trans,trans)- Synonym
- (trans,trans)-4-(1E)-1-Propen-1-yl-4′-propyl-1,1′-bicyclohexyl Synonym
- CC 3V1 Synonym
- 3-HH-V1 Synonym
- 1V-HH-3 Synonym
- (trans,trans)-4-(1E-Propenyl)-4′-propyl-1,1′-bicyclohexane Synonym
- 3-Cy-Cy-V1 Synonym
- 3CCV1 Synonym
- 3-Cy-Cy-1d1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.45 g/mol | CAS Common Chemistry |
| 248.45399999999992 g/mol | RDKit | |
| 248.454 g/mol | RDKit | |
| Canonical SMILES | C(=CC1CCC(CC1)C2CCC(CCC)CC2)C | CAS Common Chemistry |
| InChI | InChI=1/C18H32/c1-3-5-15-7-11-17(12-8-15)18-13-9-16(6-4-2)10-14-18/h3,5,15-18H,4,6-14H2,1-2H3/b5-3+/t15-,16-,17-,18- | CAS Common Chemistry |
| InChI Key | InChIKey=IASLDLGGHXYCEO-NWYLIVIONA-N | CAS Common Chemistry |
| Name | (trans,trans)-4-(1E)-1-Propen-1-yl-4′-propyl-1,1′-bicyclohexyl | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 5.975400000000006 | RDKit |
| 5.9754 | RDKit | |
| 6.42 | chempirical lib | |
| Molar Refractivity | 80.61800000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 248.25040102399998 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 |
|---|
200 ppm
180
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20
0 ppm
| 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 = 248.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H32.
