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Molecule
4-(Trans-4-Propylcyclohexyl)Benzoic Acid
CAS: 65355-29-5 · C16H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65355-29-5
- Molecular Formula
- C16H22O2
- Molecular Mass
- 246.35 g/mol
Identifiers
CAS Registry Number
65355-29-5
SMILES
CCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1
InChI Key
VACLULPMEXHBMD-JOCQHMNTNA-N
InChI
InChI=1/C16H22O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h8-13H,2-7H2,1H3,(H,17,18)/t12-,13-
Names and Synonyms
- 4-(Trans-4-Propylcyclohexyl)Benzoic Acid Synonym
- Benzoic acid, 4-(trans-4-propylcyclohexyl)- Synonym
- Benzoic acid, 4-(4-propylcyclohexyl)-, trans- Synonym
- 4-(trans-4-Propylcyclohexyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.35 g/mol | CAS Common Chemistry |
| 246.34999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C16H22O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h8-13H,2-7H2,1H3,(H,17,18)/t12-,13- | CAS Common Chemistry |
| InChI Key | InChIKey=VACLULPMEXHBMD-JOCQHMNTNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Propylcyclohexyl)benzoic 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 | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.458700000000003 | RDKit |
| 4.4587 | RDKit | |
| 4.04 | chempirical lib | |
| Molar Refractivity | 73.00830000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 246.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 246.35 g/mol. Edit any field — others recompute live.
