About 2,2-dimethyl-5-pentylfuran-3-one
2,2-dimethyl-5-pentylfuran-3-one (PubChem CID 13333783) has the molecular formula C11H18O2
and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,2-dimethyl-5-pentylfuran-3-one.
Molecular Properties
| Compound Name | 2,2-dimethyl-5-pentylfuran-3-one |
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| PubChem CID | 13333783 |
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| Molecular Formula | C11H18O2 |
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| Molecular Weight | 182.26 g/mol |
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| Exact Mass | 182.13 |
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| IUPAC Name | 2,2-dimethyl-5-pentylfuran-3-one |
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| SMILES | CCCCCC1=CC(=O)C(C)(C)O1 |
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| InChI | InChI=1S/C11H18O2/c1-4-5-6-7-9-8-10(12)11(2,3)13-9/h8H,4-7H2,1-3H3 |
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| InChIKey | JEIOZFLUEQXBDV-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 13 |
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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 | 182.26 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 2,2-dimethyl-5-pentylfuran-3-one?
The IUPAC name of 2,2-dimethyl-5-pentylfuran-3-one (CID 13333783) is 2,2-dimethyl-5-pentylfuran-3-one.
What is the SMILES notation for 2,2-dimethyl-5-pentylfuran-3-one?
The canonical SMILES for 2,2-dimethyl-5-pentylfuran-3-one is CCCCCC1=CC(=O)C(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-5-pentylfuran-3-one?
The InChIKey is JEIOZFLUEQXBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-7-9-8-10(12)11(2,3)13-9/h8H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-pentylfuran-3-one?
2,2-dimethyl-5-pentylfuran-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-pentylfuran-3-one is sourced from PubChem (CID 13333783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).