About 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one
4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one (PubChem CID 162021624) has the molecular formula C40H80O10
and a molecular weight of 721.07 g/mol. Its IUPAC name is 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one.
Molecular Properties
| Compound Name | 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one |
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| PubChem CID | 162021624 |
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| Molecular Formula | C40H80O10 |
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| Molecular Weight | 721.07 g/mol |
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| Exact Mass | 720.58 |
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| IUPAC Name | 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one |
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| SMILES | CC(=O)CCCCCOC(C)C.CC(=O)CCCCOC(C)C.CC(=O)CCCOC(C)C.CC(=O)CCOC(C)C.CC(=O)COC(C)C |
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| InChI | InChI=1S/C10H20O2.C9H18O2.C8H16O2.C7H14O2.C6H12O2/c1-9(2)12-8-6-4-5-7-10(3)11;1-8(2)11-7-5-4-6-9(3)10;1-7(2)10-6-4-5-8(3)9;1-6(2)9-5-4-7(3)8;1-5(2)8-4-6(3)7/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3 |
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| InChIKey | YUUZXBHJPMPBDO-UHFFFAOYSA-N |
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| XLogP | 8.90 |
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| TPSA | 131.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 25 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 721.07 |
| LogP ≤ 5 | 8.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one?
The IUPAC name of 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one (CID 162021624) is 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one.
What is the SMILES notation for 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one?
The canonical SMILES for 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one is CC(=O)CCCCCOC(C)C.CC(=O)CCCCOC(C)C.CC(=O)CCCOC(C)C.CC(=O)CCOC(C)C.CC(=O)COC(C)C.
What is the InChIKey of 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one?
The InChIKey is YUUZXBHJPMPBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C9H18O2.C8H16O2.C7H14O2.C6H12O2/c1-9(2)12-8-6-4-5-7-10(3)11;1-8(2)11-7-5-4-6-9(3)10;1-7(2)10-6-4-5-8(3)9;1-6(2)9-5-4-7(3)8;1-5(2)8-4-6(3)7/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one?
4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one has a molecular weight of 721.07 g/mol, XLogP of 8.90, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one is sourced from PubChem (CID 162021624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).