5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane

C22H36F2O3 — CID 143889564

About 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane

5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane (PubChem CID 143889564) has the molecular formula C22H36F2O3 and a molecular weight of 386.52 g/mol. Its IUPAC name is 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane.

Molecular Properties

• Compound Name: 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
• PubChem CID: 143889564
• Molecular Formula: C22H36F2O3
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.26
• IUPAC Name: 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
• SMILES: C=CC1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1
• InChI: InChI=1S/C22H36F2O3/c1-7-18-11-12-19(27-13-18)14-26-16(4)10-9-15(3)20(8-2)22(24)21(23)17(5)25-6/h7,15-16,18-19H,1,8-14H2,2-6H3/b21-17-,22-20-
• InChIKey: PXBGNBZTVCLSLZ-VXTJRRPDSA-N
• XLogP: 6.27
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane?

The IUPAC name of 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane (CID 143889564) is 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane.

What is the SMILES notation for 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane?

The canonical SMILES for 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane is C=CC1CCC(COC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1.

What is the InChIKey of 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane?

The InChIKey is PXBGNBZTVCLSLZ-VXTJRRPDSA-N. The full InChI is InChI=1S/C22H36F2O3/c1-7-18-11-12-19(27-13-18)14-26-16(4)10-9-15(3)20(8-2)22(24)21(23)17(5)25-6/h7,15-16,18-19H,1,8-14H2,2-6H3/b21-17-,22-20-.

What are the key properties of 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane?

5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane has a molecular weight of 386.52 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethenyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane is sourced from PubChem (CID 143889564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).