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Molecule
(Trans,Trans)-4′-Ethyl[1,1′-Bicyclohexyl]-4-Carboxylic Acid
CAS: 84976-67-0 · C15H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84976-67-0
- Molecular Formula
- C15H26O2
- Molecular Mass
- 238.37 g/mol
Identifiers
CAS Registry Number
84976-67-0
SMILES
CC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1
InChI Key
OQIHEFMTIUJJET-HDRKRICHNA-N
InChI
InChI=1/C15H26O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h11-14H,2-10H2,1H3,(H,16,17)/t11-,12-,13-,14-
Names and Synonyms
- (Trans,Trans)-4′-Ethyl[1,1′-Bicyclohexyl]-4-Carboxylic Acid Systematic Name
- [1,1′-Bicyclohexyl]-4-carboxylic acid, 4′-ethyl-, (trans,trans)- Synonym
- (trans,trans)-4′-Ethyl[1,1′-bicyclohexyl]-4-carboxylic acid Synonym
- trans-4-(4-Ethylcyclohexyl)cyclohexanecarboxylic acid Synonym
- trans-4-(trans-4-Ethylcyclohexyl)cyclohexanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.37 g/mol | CAS Common Chemistry |
| 238.37099999999995 g/mol | RDKit | |
| 238.371 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(CC1)C2CCC(CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C15H26O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h11-14H,2-10H2,1H3,(H,16,17)/t11-,12-,13-,14- | CAS Common Chemistry |
| InChI Key | InChIKey=OQIHEFMTIUJJET-HDRKRICHNA-N | CAS Common Chemistry |
| Name | (trans,trans)-4′-Ethyl[1,1′-bicyclohexyl]-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.0938000000000025 | RDKit |
| 4.0938 | RDKit | |
| Molar Refractivity | 68.82280000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 238.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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140
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20
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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 = 238.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H26O2.
