4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol

C15H19F13O2 — CID 89214033

IUPAC4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol
SMILESCC(O)C(C)(C)C(F)(F)C(F)(F)C(C)(C)C(F)(F)C(F)OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C15H19F13O2/c1-6(29)9(2,3)14(25,26)15(27,28)10(4,5)11(18,19)8(17)30-13(23,24)7(16)12(20,21)22/h6-8,29H,1-5H3
InChIKeyFSYLGHVLVAITHI-UHFFFAOYSA-N
MW478.29 g/mol
LogP6.13
Rot. Bonds9

About 4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol

4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol (PubChem CID 89214033) has the molecular formula C15H19F13O2 and a molecular weight of 478.29 g/mol. Its IUPAC name is 4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol.

Molecular Properties

Compound Name4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol
PubChem CID89214033
Molecular FormulaC15H19F13O2
Molecular Weight478.29 g/mol
Exact Mass478.12
IUPAC Name4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol
SMILESCC(O)C(C)(C)C(F)(F)C(F)(F)C(C)(C)C(F)(F)C(F)OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C15H19F13O2/c1-6(29)9(2,3)14(25,26)15(27,28)10(4,5)11(18,19)8(17)30-13(23,24)7(16)12(20,21)22/h6-8,29H,1-5H3
InChIKeyFSYLGHVLVAITHI-UHFFFAOYSA-N
XLogP6.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.29
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol?
The IUPAC name of 4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol (CID 89214033) is 4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol.
What is the SMILES notation for 4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol?
The canonical SMILES for 4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol is CC(O)C(C)(C)C(F)(F)C(F)(F)C(C)(C)C(F)(F)C(F)OC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol?
The InChIKey is FSYLGHVLVAITHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F13O2/c1-6(29)9(2,3)14(25,26)15(27,28)10(4,5)11(18,19)8(17)30-13(23,24)7(16)12(20,21)22/h6-8,29H,1-5H3.
What are the key properties of 4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol?
4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol has a molecular weight of 478.29 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,7,7,8-heptafluoro-8-(1,1,2,3,3,3-hexafluoropropoxy)-3,3,6,6-tetramethyloctan-2-ol is sourced from PubChem (CID 89214033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).