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Molecule
Viaminate
CAS: 53839-71-7 · C29H37NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53839-71-7
- Molecular Formula
- C29H37NO3
- Molecular Mass
- 447.62 g/mol
Identifiers
CAS Registry Number
53839-71-7
SMILES
CCOC(=O)c1ccc(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChI Key
VRSMJNVXOITYPE-FSDIUQKZSA-N
InChI
InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)/b11-8+,18-13+,21-10+,22-20+
Names and Synonyms
- Viaminate Synonym
- Retinamide, N-[4-(ethoxycarbonyl)phenyl]- Synonym
- N-[4-(Ethoxycarbonyl)phenyl]retinamide Synonym
- N-(p-Ethoxycarbonylphenyl)retinamide Synonym
- Viaminate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.62 g/mol | CAS Common Chemistry |
| 447.6190000000003 g/mol | RDKit | |
| 447.619 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)NC(=O)C=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)/b11-8+,18-13+,21-10+,22-20+ | CAS Common Chemistry |
| InChI Key | InChIKey=VRSMJNVXOITYPE-FSDIUQKZSA-N | CAS Common Chemistry |
| Name | Viaminate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.4 Ų | RDKit |
| LogP | 7.333400000000007 | RDKit |
| 7.3334 | RDKit | |
| Molar Refractivity | 137.15419999999995 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3793 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 447.277344044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 447.62 g/mol. Edit any field — others recompute live.
