4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol

C11H18F6O2 — CID 19986903

IUPAC4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol
SMILESOCCCCC(CCCO)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H18F6O2/c12-9(13)11(16,17)10(14,15)8(5-3-7-19)4-1-2-6-18/h8-9,18-19H,1-7H2
InChIKeySSVXWAGLVJGLLA-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.07
Rot. Bonds10

About 4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol

4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol (PubChem CID 19986903) has the molecular formula C11H18F6O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol.

Molecular Properties

Compound Name4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol
PubChem CID19986903
Molecular FormulaC11H18F6O2
Molecular Weight296.25 g/mol
Exact Mass296.12
IUPAC Name4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol
SMILESOCCCCC(CCCO)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H18F6O2/c12-9(13)11(16,17)10(14,15)8(5-3-7-19)4-1-2-6-18/h8-9,18-19H,1-7H2
InChIKeySSVXWAGLVJGLLA-UHFFFAOYSA-N
XLogP3.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol?
The IUPAC name of 4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol (CID 19986903) is 4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol.
What is the SMILES notation for 4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol?
The canonical SMILES for 4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol is OCCCCC(CCCO)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol?
The InChIKey is SSVXWAGLVJGLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F6O2/c12-9(13)11(16,17)10(14,15)8(5-3-7-19)4-1-2-6-18/h8-9,18-19H,1-7H2.
What are the key properties of 4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol?
4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol has a molecular weight of 296.25 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3-hexafluoropropyl)octane-1,8-diol is sourced from PubChem (CID 19986903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).