About 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane
3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 59957052) has the molecular formula C18H26O4
and a molecular weight of 306.40 g/mol. Its IUPAC name is 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane.
Molecular Properties
| Compound Name | 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane |
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| PubChem CID | 59957052 |
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| Molecular Formula | C18H26O4 |
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| Molecular Weight | 306.40 g/mol |
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| Exact Mass | 306.18 |
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| IUPAC Name | 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane |
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| SMILES | C(#CCOCC1CCC2OC2C1)COCC1CCC2OC2C1 |
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| InChI | InChI=1S/C18H26O4/c1(7-19-11-13-3-5-15-17(9-13)21-15)2-8-20-12-14-4-6-16-18(10-14)22-16/h13-18H,3-12H2 |
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| InChIKey | BVGUVTUKVAWKEQ-UHFFFAOYSA-N |
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| XLogP | 2.16 |
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| TPSA | 43.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 22 |
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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 | 306.40 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 59957052) is 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane is C(#CCOCC1CCC2OC2C1)COCC1CCC2OC2C1.
What is the InChIKey of 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is BVGUVTUKVAWKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1(7-19-11-13-3-5-15-17(9-13)21-15)2-8-20-12-14-4-6-16-18(10-14)22-16/h13-18H,3-12H2.
What are the key properties of 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane?
3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 306.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)but-2-ynoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59957052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).