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

C25H38F2O3 — CID 143889312

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

2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane (PubChem CID 143889312) has the molecular formula C25H38F2O3 and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane.

Molecular Properties

• Compound Name: 2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
• PubChem CID: 143889312
• Molecular Formula: C25H38F2O3
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.28
• IUPAC Name: 2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
• SMILES: C=CCCC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1
• InChI: InChI=1S/C25H38F2O3/c1-7-10-11-22-15-13-20(17-30-22)16-29-21(8-2)14-12-18(4)23(9-3)25(27)24(26)19(5)28-6/h7,12,14,20,22H,1,8-11,13,15-17H2,2-6H3/b18-12+,21-14+,24-19-,25-23-
• InChIKey: IYZJRYVPUNWCNI-HBWJVKCPSA-N
• XLogP: 7.49
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	7.49
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 2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane?

The IUPAC name of 2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane (CID 143889312) is 2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane.

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

The canonical SMILES for 2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane is C=CCCC1CCC(CO/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)CO1.

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

The InChIKey is IYZJRYVPUNWCNI-HBWJVKCPSA-N. The full InChI is InChI=1S/C25H38F2O3/c1-7-10-11-22-15-13-20(17-30-22)16-29-21(8-2)14-12-18(4)23(9-3)25(27)24(26)19(5)28-6/h7,12,14,20,22H,1,8-11,13,15-17H2,2-6H3/b18-12+,21-14+,24-19-,25-23-.

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

2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane has a molecular weight of 424.57 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane is sourced from PubChem (CID 143889312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).