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(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
Names and Synonyms:
(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Carboxylic Acid
[1,1′-Bicyclohexyl]-4-carboxylic acid, 4′-propyl-, (trans,trans)-
(trans,trans)-4′-Propyl[1,1′-bicyclohexyl]-4-carboxylic acid
trans-4-(trans-4-Propylcyclohexyl)cyclohexanecarboxylic acid
(trans,trans)-4′-Propyl-1,1′-bicyclohexyl-4-carboxylic acid
trans-4-(4-Propylcyclohexyl)cyclohexanecarboxylic acid
Identifiers:
SMILES:
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1
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-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.40 g/mol | CAS Common Chemistry |
| 252.39799999999994 g/mol | RDKit | |
| 252.208930136 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 |
| Molar Refractivity | 73.43980000000006 | RDKit |
