About 3,3-dihydroxy-4-methyloxan-2-one
3,3-dihydroxy-4-methyloxan-2-one (PubChem CID 22023474) has the molecular formula C6H10O4
and a molecular weight of 146.14 g/mol. Its IUPAC name is 3,3-dihydroxy-4-methyloxan-2-one.
Molecular Properties
| Compound Name | 3,3-dihydroxy-4-methyloxan-2-one |
|---|
| PubChem CID | 22023474 |
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| Molecular Formula | C6H10O4 |
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| Molecular Weight | 146.14 g/mol |
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| Exact Mass | 146.06 |
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| IUPAC Name | 3,3-dihydroxy-4-methyloxan-2-one |
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| SMILES | CC1CCOC(=O)C1(O)O |
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| InChI | InChI=1S/C6H10O4/c1-4-2-3-10-5(7)6(4,8)9/h4,8-9H,2-3H2,1H3 |
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| InChIKey | QWEVHFHJOKWESW-UHFFFAOYSA-N |
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| XLogP | -0.75 |
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| TPSA | 66.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 146.14 |
| LogP ≤ 5 | -0.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,3-dihydroxy-4-methyloxan-2-one?
The IUPAC name of 3,3-dihydroxy-4-methyloxan-2-one (CID 22023474) is 3,3-dihydroxy-4-methyloxan-2-one.
What is the SMILES notation for 3,3-dihydroxy-4-methyloxan-2-one?
The canonical SMILES for 3,3-dihydroxy-4-methyloxan-2-one is CC1CCOC(=O)C1(O)O.
What is the InChIKey of 3,3-dihydroxy-4-methyloxan-2-one?
The InChIKey is QWEVHFHJOKWESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-4-2-3-10-5(7)6(4,8)9/h4,8-9H,2-3H2,1H3.
What are the key properties of 3,3-dihydroxy-4-methyloxan-2-one?
3,3-dihydroxy-4-methyloxan-2-one has a molecular weight of 146.14 g/mol, XLogP of -0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-4-methyloxan-2-one is sourced from PubChem (CID 22023474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).