About acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 46833104) has the molecular formula C26H39NO8
and a molecular weight of 493.60 g/mol. Its IUPAC name is acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol.
Molecular Properties
| Compound Name | acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol |
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| PubChem CID | 46833104 |
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| Molecular Formula | C26H39NO8 |
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| Molecular Weight | 493.60 g/mol |
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| Exact Mass | 493.27 |
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| IUPAC Name | acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol |
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| SMILES | CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc(O)c2)ccc1O |
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| InChI | InChI=1S/C24H35NO6.C2H4O2/c26-17-21-15-20(8-9-23(21)28)24(29)16-25-10-3-1-2-4-11-30-12-13-31-18-19-6-5-7-22(27)14-19;1-2(3)4/h5-9,14-15,24-29H,1-4,10-13,16-18H2;1H3,(H,3,4)/t24-;/m0./s1 |
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| InChIKey | ZJNBWZIOKMHZKH-JIDHJSLPSA-N |
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| XLogP | 3.10 |
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| TPSA | 148.71 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.60 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
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)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol (CID 46833104) is acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol is CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cccc(O)c2)ccc1O.
What is the InChIKey of acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is ZJNBWZIOKMHZKH-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H35NO6.C2H4O2/c26-17-21-15-20(8-9-23(21)28)24(29)16-25-10-3-1-2-4-11-30-12-13-31-18-19-6-5-7-22(27)14-19;1-2(3)4/h5-9,14-15,24-29H,1-4,10-13,16-18H2;1H3,(H,3,4)/t24-;/m0./s1.
What are the key properties of acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?
acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 493.60 g/mol, XLogP of 3.10, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[(1R)-1-hydroxy-2-[6-[2-[(3-hydroxyphenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 46833104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).