3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol

C25H36F2O2 — CID 135226560

About 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol

3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol (PubChem CID 135226560) has the molecular formula C25H36F2O2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol.

Molecular Properties

• Compound Name: 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
• PubChem CID: 135226560
• Molecular Formula: C25H36F2O2
• Molecular Weight: 406.56 g/mol
• Exact Mass: 406.27
• IUPAC Name: 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
• SMILES: C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(C)(C)C(F)F
• InChI: InChI=1S/C25H36F2O2/c1-7-8-9-10-18-14-21(28)23(22(15-18)29-25(5,6)24(26)27)20-13-17(4)11-12-19(20)16(2)3/h13-15,19-20,24,28H,2,7-12H2,1,3-6H3
• InChIKey: FUJPYEWQJFQZDC-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.56
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

The IUPAC name of 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol (CID 135226560) is 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol.

What is the SMILES notation for 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

The canonical SMILES for 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(C)(C)C(F)F.

What is the InChIKey of 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

The InChIKey is FUJPYEWQJFQZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O2/c1-7-8-9-10-18-14-21(28)23(22(15-18)29-25(5,6)24(26)27)20-13-17(4)11-12-19(20)16(2)3/h13-15,19-20,24,28H,2,7-12H2,1,3-6H3.

What are the key properties of 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol?

3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol has a molecular weight of 406.56 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol is sourced from PubChem (CID 135226560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).