3-(2-ethenoxyethyl)-3-methyloxocane

C₁₂H₂₂O₂ — CID 176603991

About 3-(2-ethenoxyethyl)-3-methyloxocane

3-(2-ethenoxyethyl)-3-methyloxocane (PubChem CID 176603991) has the molecular formula C₁₂H₂₂O₂ and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-(2-ethenoxyethyl)-3-methyloxocane.

Molecular Properties

• Compound Name: 3-(2-ethenoxyethyl)-3-methyloxocane
• PubChem CID: 176603991
• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.31 g/mol
• Exact Mass: 198.16
• IUPAC Name: 3-(2-ethenoxyethyl)-3-methyloxocane
• SMILES: C=COCCC1(C)CCCCCOC1
• InChI: InChI=1S/C12H22O2/c1-3-13-10-8-12(2)7-5-4-6-9-14-11-12/h3H,1,4-11H2,2H3
• InChIKey: RSBNQNGDAREFFE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	198.31
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenoxyethyl)-3-methyloxocane?

The IUPAC name of 3-(2-ethenoxyethyl)-3-methyloxocane (CID 176603991) is 3-(2-ethenoxyethyl)-3-methyloxocane.

What is the SMILES notation for 3-(2-ethenoxyethyl)-3-methyloxocane?

The canonical SMILES for 3-(2-ethenoxyethyl)-3-methyloxocane is C=COCCC1(C)CCCCCOC1.

What is the InChIKey of 3-(2-ethenoxyethyl)-3-methyloxocane?

The InChIKey is RSBNQNGDAREFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-13-10-8-12(2)7-5-4-6-9-14-11-12/h3H,1,4-11H2,2H3.

What are the key properties of 3-(2-ethenoxyethyl)-3-methyloxocane?

3-(2-ethenoxyethyl)-3-methyloxocane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethenoxyethyl)-3-methyloxocane is sourced from PubChem (CID 176603991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176603991 — identifiers, structure, computed properties (public domain)

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