3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane

C₁₈H₃₀O₂ — CID 145451074

About 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane

3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane (PubChem CID 145451074) has the molecular formula C₁₈H₃₀O₂ and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane.

Molecular Properties

• Compound Name: 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane
• PubChem CID: 145451074
• Molecular Formula: C₁₈H₃₀O₂
• Molecular Weight: 278.44 g/mol
• Exact Mass: 278.22
• IUPAC Name: 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane
• SMILES: CCC1(CCCCCCCOC2C=CC=CC2)COC1
• InChI: InChI=1S/C18H30O2/c1-2-18(15-19-16-18)13-9-4-3-5-10-14-20-17-11-7-6-8-12-17/h6-8,11,17H,2-5,9-10,12-16H2,1H3
• InChIKey: TVHMIZLQQYZPMB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.44
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane?

The IUPAC name of 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane (CID 145451074) is 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane.

What is the SMILES notation for 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane?

The canonical SMILES for 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane is CCC1(CCCCCCCOC2C=CC=CC2)COC1.

What is the InChIKey of 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane?

The InChIKey is TVHMIZLQQYZPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-18(15-19-16-18)13-9-4-3-5-10-14-20-17-11-7-6-8-12-17/h6-8,11,17H,2-5,9-10,12-16H2,1H3.

What are the key properties of 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane?

3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane has a molecular weight of 278.44 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-cyclohexa-2,4-dien-1-yloxyheptyl)-3-ethyloxetane is sourced from PubChem (CID 145451074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145451074 — identifiers, structure, computed properties (public domain)

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