(6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine

C₂₅H₄₀F₂O — CID 143211258

About (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine

(6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine (PubChem CID 143211258) has the molecular formula C₂₅H₄₀F₂O and a molecular weight of 394.59 g/mol. Its IUPAC name is (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine.

Molecular Properties

• Compound Name: (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine
• PubChem CID: 143211258
• Molecular Formula: C₂₅H₄₀F₂O
• Molecular Weight: 394.59 g/mol
• Exact Mass: 394.30
• IUPAC Name: (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine
• SMILES: C=C1/C=C(C2CCCC(CCCCC)CC2)\C(F)=C(\F)COC(CCC)CC1
• InChI: InChI=1S/C25H40F2O/c1-4-6-7-10-20-11-8-12-21(15-14-20)23-17-19(3)13-16-22(9-5-2)28-18-24(26)25(23)27/h17,20-22H,3-16,18H2,1-2H3/b23-17-,25-24-
• InChIKey: RQYKZQNWKRPWLK-BCBFZKJFSA-N
• XLogP: 8.38
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.59
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine?

The IUPAC name of (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine (CID 143211258) is (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine.

What is the SMILES notation for (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine?

The canonical SMILES for (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine is C=C1/C=C(C2CCCC(CCCCC)CC2)\C(F)=C(\F)COC(CCC)CC1.

What is the InChIKey of (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine?

The InChIKey is RQYKZQNWKRPWLK-BCBFZKJFSA-N. The full InChI is InChI=1S/C25H40F2O/c1-4-6-7-10-20-11-8-12-21(15-14-20)23-17-19(3)13-16-22(9-5-2)28-18-24(26)25(23)27/h17,20-22H,3-16,18H2,1-2H3/b23-17-,25-24-.

What are the key properties of (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine?

(6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine has a molecular weight of 394.59 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,8Z)-8,9-difluoro-5-methylidene-7-(4-pentylcycloheptyl)-2-propyl-2,3,4,10-tetrahydrooxecine is sourced from PubChem (CID 143211258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143211258 — identifiers, structure, computed properties (public domain)

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