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Molecule
(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Carboxylic Acid
CAS: 65355-32-0 · C16H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65355-32-0
- Molecular Formula
- C16H28O2
- Molecular Mass
- 252.40 g/mol
Identifiers
CAS Registry Number
65355-32-0
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1
InChI Key
JXPGQFKJNKWDKP-KTSLABGINA-N
InChI
InChI=1/C16H28O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h12-15H,2-11H2,1H3,(H,17,18)/t12-,13-,14-,15-
Names and Synonyms
- (Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Carboxylic Acid Synonym
- [1,1′-Bicyclohexyl]-4-carboxylic acid, 4′-propyl-, (trans,trans)- Synonym
- (trans,trans)-4′-Propyl[1,1′-bicyclohexyl]-4-carboxylic acid Synonym
- trans-4-(trans-4-Propylcyclohexyl)cyclohexanecarboxylic acid Synonym
- (trans,trans)-4′-Propyl-1,1′-bicyclohexyl-4-carboxylic acid Synonym
- trans-4-(4-Propylcyclohexyl)cyclohexanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.40 g/mol | CAS Common Chemistry |
| 252.39799999999994 g/mol | RDKit | |
| 252.398 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(CC1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C16H28O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h12-15H,2-11H2,1H3,(H,17,18)/t12-,13-,14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=JXPGQFKJNKWDKP-KTSLABGINA-N | CAS Common Chemistry |
| Name | (trans,trans)-4′-Propyl[1,1′-bicyclohexyl]-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.483900000000004 | RDKit |
| 4.4839 | RDKit | |
| Molar Refractivity | 73.43980000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 252.208930136 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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| 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 = 252.40 g/mol. Edit any field — others recompute live.
