5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane

C24H34F2O3 — CID 143889563

About 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane

5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane (PubChem CID 143889563) has the molecular formula C24H34F2O3 and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane
• PubChem CID: 143889563
• Molecular Formula: C24H34F2O3
• Molecular Weight: 408.53 g/mol
• Exact Mass: 408.25
• IUPAC Name: 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane
• SMILES: C=CCCC1CCC(CO/C(=C/C=C(\C)C2=C(F)C(F)=C(OC)CC2)CC)OC1
• InChI: InChI=1S/C24H34F2O3/c1-5-7-8-18-10-12-20(28-15-18)16-29-19(6-2)11-9-17(3)21-13-14-22(27-4)24(26)23(21)25/h5,9,11,18,20H,1,6-8,10,12-16H2,2-4H3/b17-9+,19-11+
• InChIKey: UBZIVMYYNWCCJQ-HRRFGWGBSA-N
• XLogP: 6.85
• 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	408.53
LogP ≤ 5	6.85
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-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane?

The IUPAC name of 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane (CID 143889563) is 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane.

What is the SMILES notation for 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane?

The canonical SMILES for 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane is C=CCCC1CCC(CO/C(=C/C=C(\C)C2=C(F)C(F)=C(OC)CC2)CC)OC1.

What is the InChIKey of 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane?

The InChIKey is UBZIVMYYNWCCJQ-HRRFGWGBSA-N. The full InChI is InChI=1S/C24H34F2O3/c1-5-7-8-18-10-12-20(28-15-18)16-29-19(6-2)11-9-17(3)21-13-14-22(27-4)24(26)23(21)25/h5,9,11,18,20H,1,6-8,10,12-16H2,2-4H3/b17-9+,19-11+.

What are the key properties of 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane?

5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane has a molecular weight of 408.53 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane is sourced from PubChem (CID 143889563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).