5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane

C24H36F2O3 — CID 143889266

About 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane

5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane (PubChem CID 143889266) has the molecular formula C24H36F2O3 and a molecular weight of 410.55 g/mol. Its IUPAC name is 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane.

Molecular Properties

• Compound Name: 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane
• PubChem CID: 143889266
• Molecular Formula: C24H36F2O3
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.26
• IUPAC Name: 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane
• SMILES: C/C=C/C1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1
• InChI: InChI=1S/C24H36F2O3/c1-7-10-21-14-12-19(16-29-21)15-28-20(8-2)13-11-17(4)22(9-3)24(26)23(25)18(5)27-6/h7,10-11,13,19,21H,8-9,12,14-16H2,1-6H3/b10-7+,17-11+,20-13+,23-18-,24-22-
• InChIKey: VGWKTIOHIMNOCK-KOXDEOEXSA-N
• XLogP: 7.10
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	7.10
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-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane?

The IUPAC name of 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane (CID 143889266) is 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane.

What is the SMILES notation for 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane?

The canonical SMILES for 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1.

What is the InChIKey of 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane?

The InChIKey is VGWKTIOHIMNOCK-KOXDEOEXSA-N. The full InChI is InChI=1S/C24H36F2O3/c1-7-10-21-14-12-19(16-29-21)15-28-20(8-2)13-11-17(4)22(9-3)24(26)23(25)18(5)27-6/h7,10-11,13,19,21H,8-9,12,14-16H2,1-6H3/b10-7+,17-11+,20-13+,23-18-,24-22-.

What are the key properties of 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane?

5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane has a molecular weight of 410.55 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 143889266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).