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Molecule
V-Hhb-1
CAS: 155041-85-3 · C21H30
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 155041-85-3
- Molecular Formula
- C21H30
- Molecular Mass
- 282.47 g/mol
Identifiers
CAS Registry Number
155041-85-3
SMILES
C=C[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CC1
InChI Key
BCUMFFLWJNKNOU-YSXIEMCBNA-N
InChI
InChI=1/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3/t17-,19-,20-,21-
Names and Synonyms
- V-Hhb-1 Common Name
- Benzene, 1-[(trans,trans)-4′-ethenyl[1,1′-bicyclohexyl]-4-yl]-4-methyl- Synonym
- Benzene, 1-(4′-ethenyl[1,1′-bicyclohexyl]-4-yl)-4-methyl-, [trans(trans)]- Synonym
- 1-[(trans,trans)-4′-Ethenyl[1,1′-bicyclohexyl]-4-yl]-4-methylbenzene Synonym
- trans-4-(4-Methylphenyl)-trans-4′-vinylbicyclohexane Synonym
- CCP-V 1 Synonym
- V-HHB-1 Synonym
- V-Cy-Cy-Ph-1 Synonym
- 4-Methylphenyl bicyclohexyl ethylene Synonym
- (trans,trans)-4-Ethenyl-4′-(4-methylphenyl)-1,1′-bicyclohexane Synonym
- (trans,trans)-4-Ethenyl-4′-(4-methylphenyl)-1,1′-bicyclohexyl Synonym
- VCCP1 Synonym
- 0d1-Cy-Cy-Ph-1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.47 g/mol | CAS Common Chemistry |
| 282.47100000000006 g/mol | RDKit | |
| 282.471 g/mol | RDKit | |
| Canonical SMILES | C=CC1CCC(CC1)C2CCC(C3=CC=C(C=C3)C)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3/t17-,19-,20-,21- | CAS Common Chemistry |
| InChI Key | InChIKey=BCUMFFLWJNKNOU-YSXIEMCBNA-N | CAS Common Chemistry |
| Name | V-HHB-1 | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.261220000000006 | RDKit |
| 6.2612 | RDKit | |
| 6.27 | chempirical lib | |
| Molar Refractivity | 91.52300000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.619 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 282.23475096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 282.47 g/mol. Edit any field — others recompute live.
