2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

C11H12F10O3 — CID 86663808

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
SMILESCC(C)C(O)C(F)(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H12F10O3/c1-4(2)5(22)9(16,17)7(23)24-3-8(14,15)11(20,21)10(18,19)6(12)13/h4-6,22H,3H2,1-2H3
InChIKeyFQJCHIZIMYVJOR-UHFFFAOYSA-N
MW382.19 g/mol
LogP3.35
Rot. Bonds8

About 2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate (PubChem CID 86663808) has the molecular formula C11H12F10O3 and a molecular weight of 382.19 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
PubChem CID86663808
Molecular FormulaC11H12F10O3
Molecular Weight382.19 g/mol
Exact Mass382.06
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
SMILESCC(C)C(O)C(F)(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H12F10O3/c1-4(2)5(22)9(16,17)7(23)24-3-8(14,15)11(20,21)10(18,19)6(12)13/h4-6,22H,3H2,1-2H3
InChIKeyFQJCHIZIMYVJOR-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate (CID 86663808) is 2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate is CC(C)C(O)C(F)(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The InChIKey is FQJCHIZIMYVJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F10O3/c1-4(2)5(22)9(16,17)7(23)24-3-8(14,15)11(20,21)10(18,19)6(12)13/h4-6,22H,3H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate has a molecular weight of 382.19 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 2,2-difluoro-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 86663808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).