About 2-butoxybut-3-en-1-ol
2-butoxybut-3-en-1-ol (PubChem CID 18426456) has the molecular formula C8H16O2
and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-butoxybut-3-en-1-ol.
Molecular Properties
| Compound Name | 2-butoxybut-3-en-1-ol |
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| PubChem CID | 18426456 |
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| Molecular Formula | C8H16O2 |
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| Molecular Weight | 144.21 g/mol |
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| Exact Mass | 144.12 |
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| IUPAC Name | 2-butoxybut-3-en-1-ol |
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| SMILES | C=CC(CO)OCCCC |
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| InChI | InChI=1S/C8H16O2/c1-3-5-6-10-8(4-2)7-9/h4,8-9H,2-3,5-7H2,1H3 |
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| InChIKey | JBJCSOZGSVVJBW-UHFFFAOYSA-N |
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| XLogP | 1.35 |
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| TPSA | 29.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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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 | 144.21 |
| LogP ≤ 5 | 1.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-butoxybut-3-en-1-ol?
The IUPAC name of 2-butoxybut-3-en-1-ol (CID 18426456) is 2-butoxybut-3-en-1-ol.
What is the SMILES notation for 2-butoxybut-3-en-1-ol?
The canonical SMILES for 2-butoxybut-3-en-1-ol is C=CC(CO)OCCCC.
What is the InChIKey of 2-butoxybut-3-en-1-ol?
The InChIKey is JBJCSOZGSVVJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-5-6-10-8(4-2)7-9/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of 2-butoxybut-3-en-1-ol?
2-butoxybut-3-en-1-ol has a molecular weight of 144.21 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybut-3-en-1-ol is sourced from PubChem (CID 18426456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).