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Molecule
Ttnpb
CAS: 71441-28-6 · C24H28O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71441-28-6
- Molecular Formula
- C24H28O2
- Molecular Mass
- 348.49 g/mol
Identifiers
CAS Registry Number
71441-28-6
SMILES
C/C(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChI Key
FOIVPCKZDPCJJY-JQIJEIRASA-N
InChI
InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
Names and Synonyms
- Ttnpb Synonym
- Benzoic acid, 4-[(1E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propen-1-yl]- Synonym
- Benzoic acid, 4-[2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl]-, (E)- Synonym
- Benzoic acid, 4-[(1E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl]- Synonym
- 4-[(1E)-2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propen-1-yl]benzoic acid Synonym
- Ro 13-7410 Synonym
- Arotinoid acid Synonym
- Arotinoid free acid Synonym
- TTNPB Synonym
- AGN 191183 Synonym
- TTNB Synonym
- 4-[(E)-2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.49 g/mol | CAS Common Chemistry |
| 348.4860000000002 g/mol | RDKit | |
| 348.486 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C=C(C2=CC=C3C(=C2)C(C)(C)CCC3(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+ | CAS Common Chemistry |
| InChI Key | InChIKey=FOIVPCKZDPCJJY-JQIJEIRASA-N | CAS Common Chemistry |
| Name | TTNPB | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.294300000000006 | RDKit |
| 6.2943 | RDKit | |
| Molar Refractivity | 108.67430000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 348.208930136 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 |
|---|
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 = 348.49 g/mol. Edit any field — others recompute live.
