About (2S)-1,2-dihydroxyoctane-3,4-dione
(2S)-1,2-dihydroxyoctane-3,4-dione (PubChem CID 25023205) has the molecular formula C8H14O4
and a molecular weight of 174.20 g/mol. Its IUPAC name is (2S)-1,2-dihydroxyoctane-3,4-dione.
Molecular Properties
| Compound Name | (2S)-1,2-dihydroxyoctane-3,4-dione |
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| PubChem CID | 25023205 |
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| Molecular Formula | C8H14O4 |
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| Molecular Weight | 174.20 g/mol |
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| Exact Mass | 174.09 |
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| IUPAC Name | (2S)-1,2-dihydroxyoctane-3,4-dione |
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| SMILES | CCCCC(=O)C(=O)[C@@H](O)CO |
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| InChI | InChI=1S/C8H14O4/c1-2-3-4-6(10)8(12)7(11)5-9/h7,9,11H,2-5H2,1H3/t7-/m0/s1 |
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| InChIKey | DLUKMEKUMCWYIB-ZETCQYMHSA-N |
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| XLogP | -0.33 |
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| TPSA | 74.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 174.20 |
| LogP ≤ 5 | -0.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1,2-dihydroxyoctane-3,4-dione?
The IUPAC name of (2S)-1,2-dihydroxyoctane-3,4-dione (CID 25023205) is (2S)-1,2-dihydroxyoctane-3,4-dione.
What is the SMILES notation for (2S)-1,2-dihydroxyoctane-3,4-dione?
The canonical SMILES for (2S)-1,2-dihydroxyoctane-3,4-dione is CCCCC(=O)C(=O)[C@@H](O)CO.
What is the InChIKey of (2S)-1,2-dihydroxyoctane-3,4-dione?
The InChIKey is DLUKMEKUMCWYIB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-3-4-6(10)8(12)7(11)5-9/h7,9,11H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-1,2-dihydroxyoctane-3,4-dione?
(2S)-1,2-dihydroxyoctane-3,4-dione has a molecular weight of 174.20 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dihydroxyoctane-3,4-dione is sourced from PubChem (CID 25023205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).