4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol

C13H13F13O2 — CID 57017122

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol
SMILESCC1(C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC1
InChIInChI=1S/C13H13F13O2/c1-7(4-28-5-7)6(27)2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27H,2-5H2,1H3
InChIKeyRQQXRXWSKVULNT-UHFFFAOYSA-N
MW448.22 g/mol
LogP4.90
Rot. Bonds8

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol (PubChem CID 57017122) has the molecular formula C13H13F13O2 and a molecular weight of 448.22 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol
PubChem CID57017122
Molecular FormulaC13H13F13O2
Molecular Weight448.22 g/mol
Exact Mass448.07
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol
SMILESCC1(C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC1
InChIInChI=1S/C13H13F13O2/c1-7(4-28-5-7)6(27)2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27H,2-5H2,1H3
InChIKeyRQQXRXWSKVULNT-UHFFFAOYSA-N
XLogP4.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 54.90
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 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol (CID 57017122) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol is CC1(C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol?
The InChIKey is RQQXRXWSKVULNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F13O2/c1-7(4-28-5-7)6(27)2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27H,2-5H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol?
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol has a molecular weight of 448.22 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-(3-methyloxetan-3-yl)nonan-1-ol is sourced from PubChem (CID 57017122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).