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Molecule
1-[(Trans,Trans)-4′-(3-Buten-1-Yl)[1,1′-Bicyclohexyl]-4-Yl]-4-Methylbenzene
CAS: 129738-42-7 · C23H34
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129738-42-7
- Molecular Formula
- C23H34
- Molecular Mass
- 310.53 g/mol
Identifiers
CAS Registry Number
129738-42-7
SMILES
C=CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CC1
InChI Key
OXPUOKDPOMJNKA-GUJRETQENA-N
InChI
InChI=1/C23H34/c1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20/h3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3/t19-,21-,22-,23-
Names and Synonyms
- 1-[(Trans,Trans)-4′-(3-Buten-1-Yl)[1,1′-Bicyclohexyl]-4-Yl]-4-Methylbenzene Synonym
- Benzene, 1-[(trans,trans)-4′-(3-buten-1-yl)[1,1′-bicyclohexyl]-4-yl]-4-methyl- Synonym
- Benzene, 1-[4′-(3-butenyl)[1,1′-bicyclohexyl]-4-yl]-4-methyl-, [trans(trans)]- Synonym
- Benzene, 1-[(trans,trans)-4′-(3-butenyl)[1,1′-bicyclohexyl]-4-yl]-4-methyl- Synonym
- 1-[(trans,trans)-4′-(3-Buten-1-yl)[1,1′-bicyclohexyl]-4-yl]-4-methylbenzene Synonym
- CCP-V 2-1 Synonym
- V2-HHB-1 Synonym
- (trans,trans)-4-3-Butenyl-4′-(4-methylphenyl)-1,1′-bicyclohexyl Synonym
- V2CCP1 Synonym
- 0d3-Cy-Cy-Ph-1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.53 g/mol | CAS Common Chemistry |
| 310.52500000000015 g/mol | RDKit | |
| 310.525 g/mol | RDKit | |
| Canonical SMILES | C=CCCC1CCC(CC1)C2CCC(C3=CC=C(C=C3)C)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C23H34/c1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20/h3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3/t19-,21-,22-,23- | CAS Common Chemistry |
| InChI Key | InChIKey=OXPUOKDPOMJNKA-GUJRETQENA-N | CAS Common Chemistry |
| Name | 1-[(trans,trans)-4′-(3-Buten-1-yl)[1,1′-bicyclohexyl]-4-yl]-4-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.041420000000007 | RDKit |
| 7.0414 | RDKit | |
| 7.05 | chempirical lib | |
| Molar Refractivity | 100.75700000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6522 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 310.266051088 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
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 = 310.53 g/mol. Edit any field — others recompute live.
