2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane

C24H36F2O3 — CID 143889272

About 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane

2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane (PubChem CID 143889272) has the molecular formula C24H36F2O3 and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane.

Molecular Properties

• Compound Name: 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
• PubChem CID: 143889272
• Molecular Formula: C24H36F2O3
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.26
• IUPAC Name: 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
• SMILES: CCCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)CO1
• InChI: InChI=1S/C24H36F2O3/c1-5-7-8-20-12-9-18(15-28-20)16-29-21-13-10-19(11-14-21)22(6-2)24(26)23(25)17(3)27-4/h10,13,18,20H,5-9,11-12,14-16H2,1-4H3/b23-17-,24-22-
• InChIKey: HDJCEVLHGRMAFM-GQAHOOSCSA-N
• XLogP: 7.07
• 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	7.07
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?

The IUPAC name of 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane (CID 143889272) is 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane.

What is the SMILES notation for 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?

The canonical SMILES for 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane is CCCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)CO1.

What is the InChIKey of 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?

The InChIKey is HDJCEVLHGRMAFM-GQAHOOSCSA-N. The full InChI is InChI=1S/C24H36F2O3/c1-5-7-8-20-12-9-18(15-28-20)16-29-21-13-10-19(11-14-21)22(6-2)24(26)23(25)17(3)27-4/h10,13,18,20H,5-9,11-12,14-16H2,1-4H3/b23-17-,24-22-.

What are the key properties of 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?

2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane has a molecular weight of 410.55 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane is sourced from PubChem (CID 143889272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).