About acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 46832799) has the molecular formula C28H43NO7
and a molecular weight of 505.65 g/mol. Its IUPAC name is acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
Molecular Properties
| Compound Name | acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol |
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| PubChem CID | 46832799 |
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| Molecular Formula | C28H43NO7 |
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| Molecular Weight | 505.65 g/mol |
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| Exact Mass | 505.30 |
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| IUPAC Name | acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol |
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| SMILES | CC(=O)O.Cc1cc(C)cc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |
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| InChI | InChI=1S/C26H39NO5.C2H4O2/c1-20-13-21(2)15-22(14-20)19-32-12-11-31-10-6-4-3-5-9-27-17-26(30)23-7-8-25(29)24(16-23)18-28;1-2(3)4/h7-8,13-16,26-30H,3-6,9-12,17-19H2,1-2H3;1H3,(H,3,4)/t26-;/m0./s1 |
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| InChIKey | LKTHORNZFCSYDK-SNYZSRNZSA-N |
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| XLogP | 4.01 |
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| TPSA | 128.48 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.65 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 46832799) is acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is CC(=O)O.Cc1cc(C)cc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is LKTHORNZFCSYDK-SNYZSRNZSA-N. The full InChI is InChI=1S/C26H39NO5.C2H4O2/c1-20-13-21(2)15-22(14-20)19-32-12-11-31-10-6-4-3-5-9-27-17-26(30)23-7-8-25(29)24(16-23)18-28;1-2(3)4/h7-8,13-16,26-30H,3-6,9-12,17-19H2,1-2H3;1H3,(H,3,4)/t26-;/m0./s1.
What are the key properties of acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 505.65 g/mol, XLogP of 4.01, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[(1R)-2-[6-[2-[(3,5-dimethylphenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 46832799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).