2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid

C18HF35O2 — CID 139774778

About 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid

2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid (PubChem CID 139774778) has the molecular formula C18HF35O2 and a molecular weight of 914.13 g/mol. Its IUPAC name is 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid.

Molecular Properties

• Compound Name: 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid
• PubChem CID: 139774778
• Molecular Formula: C18HF35O2
• Molecular Weight: 914.13 g/mol
• Exact Mass: 913.94
• IUPAC Name: 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid
• SMILES: O=C(O)C(F)(C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18HF35O2/c19-2(1(54)55,5(20,17(48,49)50)8(24,25)3(11(30,31)32,12(33,34)35)13(36,37)38)7(22,23)10(28,29)6(21,18(51,52)53)9(26,27)4(14(39,40)41,15(42,43)44)16(45,46)47/h(H,54,55)
• InChIKey: PWQDQPIOBSOATL-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.13
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid?

The IUPAC name of 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid (CID 139774778) is 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid.

What is the SMILES notation for 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid?

The canonical SMILES for 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid is O=C(O)C(F)(C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid?

The InChIKey is PWQDQPIOBSOATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18HF35O2/c19-2(1(54)55,5(20,17(48,49)50)8(24,25)3(11(30,31)32,12(33,34)35)13(36,37)38)7(22,23)10(28,29)6(21,18(51,52)53)9(26,27)4(14(39,40)41,15(42,43)44)16(45,46)47/h(H,54,55).

What are the key properties of 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid?

2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid has a molecular weight of 914.13 g/mol, XLogP of 11.21, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid is sourced from PubChem (CID 139774778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).