3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol

C18H17F13O2 — CID 156764773

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol (PubChem CID 156764773) has the molecular formula C18H17F13O2 and a molecular weight of 512.31 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol.

Molecular Properties

• Compound Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol
• PubChem CID: 156764773
• Molecular Formula: C18H17F13O2
• Molecular Weight: 512.31 g/mol
• Exact Mass: 512.10
• IUPAC Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol
• SMILES: CC(C)(C)Oc1ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C18H17F13O2/c1-12(2,3)33-10-6-4-9(5-7-10)11(32)8-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-7,11,32H,8H2,1-3H3
• InChIKey: GBMVDMUQXDHYFP-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.31
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol?

The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol (CID 156764773) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol.

What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol?

The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol is CC(C)(C)Oc1ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol?

The InChIKey is GBMVDMUQXDHYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F13O2/c1-12(2,3)33-10-6-4-9(5-7-10)11(32)8-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h4-7,11,32H,8H2,1-3H3.

What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol?

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol has a molecular weight of 512.31 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol is sourced from PubChem (CID 156764773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).