3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid

C32H41F5O6 — CID 22033075

About 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid

3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid (PubChem CID 22033075) has the molecular formula C32H41F5O6 and a molecular weight of 616.66 g/mol. Its IUPAC name is 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
• PubChem CID: 22033075
• Molecular Formula: C32H41F5O6
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.28
• IUPAC Name: 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
• SMILES: CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(O)C(CCCC(F)(F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C32H41F5O6/c1-30(21-12-14-22(38)15-13-21)20-43-28-19-23(39)16-17-24(28)26(30)10-6-4-2-3-5-7-11-27(40)25(29(41)42)9-8-18-31(33,34)32(35,36)37/h12-17,19,25-27,38-40H,2-11,18,20H2,1H3,(H,41,42)
• InChIKey: AYXIBDHTKKHKIO-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?

The IUPAC name of 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid (CID 22033075) is 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid.

What is the SMILES notation for 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?

The canonical SMILES for 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC(O)C(CCCC(F)(F)C(F)(F)F)C(=O)O.

What is the InChIKey of 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?

The InChIKey is AYXIBDHTKKHKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F5O6/c1-30(21-12-14-22(38)15-13-21)20-43-28-19-23(39)16-17-24(28)26(30)10-6-4-2-3-5-7-11-27(40)25(29(41)42)9-8-18-31(33,34)32(35,36)37/h12-17,19,25-27,38-40H,2-11,18,20H2,1H3,(H,41,42).

What are the key properties of 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid?

3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid has a molecular weight of 616.66 g/mol, XLogP of 8.08, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid is sourced from PubChem (CID 22033075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).