About 3,5-dihydroxyhepta-1,6-dien-4-one
3,5-dihydroxyhepta-1,6-dien-4-one (PubChem CID 87478670) has the molecular formula C7H10O3
and a molecular weight of 142.15 g/mol. Its IUPAC name is 3,5-dihydroxyhepta-1,6-dien-4-one.
Molecular Properties
| Compound Name | 3,5-dihydroxyhepta-1,6-dien-4-one |
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| PubChem CID | 87478670 |
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| Molecular Formula | C7H10O3 |
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| Molecular Weight | 142.15 g/mol |
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| Exact Mass | 142.06 |
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| IUPAC Name | 3,5-dihydroxyhepta-1,6-dien-4-one |
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| SMILES | C=CC(O)C(=O)C(O)C=C |
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| InChI | InChI=1S/C7H10O3/c1-3-5(8)7(10)6(9)4-2/h3-6,8-9H,1-2H2 |
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| InChIKey | KAQLIALCKXWHNV-UHFFFAOYSA-N |
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| XLogP | -0.35 |
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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 | 4 |
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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 | 142.15 |
| LogP ≤ 5 | -0.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,5-dihydroxyhepta-1,6-dien-4-one?
The IUPAC name of 3,5-dihydroxyhepta-1,6-dien-4-one (CID 87478670) is 3,5-dihydroxyhepta-1,6-dien-4-one.
What is the SMILES notation for 3,5-dihydroxyhepta-1,6-dien-4-one?
The canonical SMILES for 3,5-dihydroxyhepta-1,6-dien-4-one is C=CC(O)C(=O)C(O)C=C.
What is the InChIKey of 3,5-dihydroxyhepta-1,6-dien-4-one?
The InChIKey is KAQLIALCKXWHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-5(8)7(10)6(9)4-2/h3-6,8-9H,1-2H2.
What are the key properties of 3,5-dihydroxyhepta-1,6-dien-4-one?
3,5-dihydroxyhepta-1,6-dien-4-one has a molecular weight of 142.15 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxyhepta-1,6-dien-4-one is sourced from PubChem (CID 87478670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).