About 3,4-dihydroxy-3-methylpent-1-en-1-one
3,4-dihydroxy-3-methylpent-1-en-1-one (PubChem CID 134893043) has the molecular formula C6H10O3
and a molecular weight of 130.14 g/mol. Its IUPAC name is 3,4-dihydroxy-3-methylpent-1-en-1-one.
Molecular Properties
| Compound Name | 3,4-dihydroxy-3-methylpent-1-en-1-one |
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| PubChem CID | 134893043 |
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| Molecular Formula | C6H10O3 |
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| Molecular Weight | 130.14 g/mol |
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| Exact Mass | 130.06 |
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| IUPAC Name | 3,4-dihydroxy-3-methylpent-1-en-1-one |
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| SMILES | CC(O)C(C)(O)C=C=O |
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| InChI | InChI=1S/C6H10O3/c1-5(8)6(2,9)3-4-7/h3,5,8-9H,1-2H3 |
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| InChIKey | RKGYMRWSWXVHIY-UHFFFAOYSA-N |
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| XLogP | -0.49 |
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| TPSA | 57.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 130.14 |
| LogP ≤ 5 | -0.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ketene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,4-dihydroxy-3-methylpent-1-en-1-one?
The IUPAC name of 3,4-dihydroxy-3-methylpent-1-en-1-one (CID 134893043) is 3,4-dihydroxy-3-methylpent-1-en-1-one.
What is the SMILES notation for 3,4-dihydroxy-3-methylpent-1-en-1-one?
The canonical SMILES for 3,4-dihydroxy-3-methylpent-1-en-1-one is CC(O)C(C)(O)C=C=O.
What is the InChIKey of 3,4-dihydroxy-3-methylpent-1-en-1-one?
The InChIKey is RKGYMRWSWXVHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-5(8)6(2,9)3-4-7/h3,5,8-9H,1-2H3.
What are the key properties of 3,4-dihydroxy-3-methylpent-1-en-1-one?
3,4-dihydroxy-3-methylpent-1-en-1-one has a molecular weight of 130.14 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3-methylpent-1-en-1-one is sourced from PubChem (CID 134893043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).