1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane

C14H13F17O — CID 87275335

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane
SMILESCCCC(C)(C)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F17O/c1-4-5-6(2,3)32-12(25,14(29,30)31)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(26,27)28/h4-5H2,1-3H3
InChIKeyAYDYBLISPDVLFD-UHFFFAOYSA-N
MW520.22 g/mol
LogP7.55
Rot. Bonds9

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane (PubChem CID 87275335) has the molecular formula C14H13F17O and a molecular weight of 520.22 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane
PubChem CID87275335
Molecular FormulaC14H13F17O
Molecular Weight520.22 g/mol
Exact Mass520.07
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane
SMILESCCCC(C)(C)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F17O/c1-4-5-6(2,3)32-12(25,14(29,30)31)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(26,27)28/h4-5H2,1-3H3
InChIKeyAYDYBLISPDVLFD-UHFFFAOYSA-N
XLogP7.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.22
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane (CID 87275335) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane is CCCC(C)(C)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane?
The InChIKey is AYDYBLISPDVLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F17O/c1-4-5-6(2,3)32-12(25,14(29,30)31)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(26,27)28/h4-5H2,1-3H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane has a molecular weight of 520.22 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(2-methylpentan-2-yloxy)octane is sourced from PubChem (CID 87275335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).