Back to Search
Molecule
(Trans,Trans)-4′-Pentyl[1,1′-Bicyclohexyl]-4-Carboxylic Acid
CAS: 65355-33-1 · C18H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65355-33-1
- Molecular Formula
- C18H32O2
- Molecular Mass
- 280.45 g/mol
Identifiers
CAS Registry Number
65355-33-1
SMILES
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1
InChI Key
VRPANQODGRNWRV-GARHLSDINA-N
InChI
InChI=1/C18H32O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/t14-,15-,16-,17-
Names and Synonyms
- (Trans,Trans)-4′-Pentyl[1,1′-Bicyclohexyl]-4-Carboxylic Acid Synonym
- [1,1′-Bicyclohexyl]-4-carboxylic acid, 4′-pentyl-, (trans,trans)- Synonym
- (trans,trans)-4′-Pentyl[1,1′-bicyclohexyl]-4-carboxylic acid Synonym
- trans,trans-4-(4-Pentylcyclohexyl)cyclohexanecarboxylic acid Synonym
- (trans,trans)-4′-Pentyl-1,1′-bicyclohexyl-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.45 g/mol | CAS Common Chemistry |
| 280.452 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(CC1)C2CCC(CCCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C18H32O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/t14-,15-,16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=VRPANQODGRNWRV-GARHLSDINA-N | CAS Common Chemistry |
| Name | (trans,trans)-4′-Pentyl[1,1′-bicyclohexyl]-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.264100000000005 | RDKit |
| 5.2641 | RDKit | |
| Molar Refractivity | 82.67380000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 280.240230264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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.
External Resources
Convert
Quick conversion
MW = 280.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H32O2.
