Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane

C₁₃H₂₄O — CID 158865817

About Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane

Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane (PubChem CID 158865817) has the molecular formula C₁₃H₂₄O and a molecular weight of 196.33 g/mol. Its IUPAC name is ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane
• PubChem CID: 158865817
• Molecular Formula: C₁₃H₂₄O
• Molecular Weight: 196.33 g/mol
• Exact Mass: 196.18
• IUPAC Name: ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane
• SMILES: C=C1OC2(C)CCC1(C)C2(C)C.CC
• InChI: InChI=1S/C11H18O.C2H6/c1-8-10(4)6-7-11(5,12-8)9(10,2)3;1-2/h1,6-7H2,2-5H3;1-2H3
• InChIKey: JBFHWNSSCKPWRG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.33
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane?

The IUPAC name of Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane (CID 158865817) is ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane.

What is the SMILES notation for Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane?

The canonical SMILES for Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane is C=C1OC2(C)CCC1(C)C2(C)C.CC.

What is the InChIKey of Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane?

The InChIKey is JBFHWNSSCKPWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O.C2H6/c1-8-10(4)6-7-11(5,12-8)9(10,2)3;1-2/h1,6-7H2,2-5H3;1-2H3.

What are the key properties of Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane?

Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane has a molecular weight of 196.33 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;1,4,7,7-tetramethyl-3-methylidene-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 158865817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158865817 — identifiers, structure, computed properties (public domain)

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