2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane

C13H19F7O2 — CID 59010347

IUPAC2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane
SMILESCCCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CCCC(C)O1
InChIInChI=1S/C13H19F7O2/c1-3-4-8-21-10(7-5-6-9(2)22-10)11(14,12(15,16)17)13(18,19)20/h9H,3-8H2,1-2H3
InChIKeyHTNJAADHYRWFEA-UHFFFAOYSA-N
MW340.28 g/mol
LogP4.92
Rot. Bonds5

About 2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane

2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane (PubChem CID 59010347) has the molecular formula C13H19F7O2 and a molecular weight of 340.28 g/mol. Its IUPAC name is 2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane.

Molecular Properties

Compound Name2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane
PubChem CID59010347
Molecular FormulaC13H19F7O2
Molecular Weight340.28 g/mol
Exact Mass340.13
IUPAC Name2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane
SMILESCCCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CCCC(C)O1
InChIInChI=1S/C13H19F7O2/c1-3-4-8-21-10(7-5-6-9(2)22-10)11(14,12(15,16)17)13(18,19)20/h9H,3-8H2,1-2H3
InChIKeyHTNJAADHYRWFEA-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane?
The IUPAC name of 2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane (CID 59010347) is 2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane.
What is the SMILES notation for 2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane?
The canonical SMILES for 2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane is CCCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CCCC(C)O1.
What is the InChIKey of 2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane?
The InChIKey is HTNJAADHYRWFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F7O2/c1-3-4-8-21-10(7-5-6-9(2)22-10)11(14,12(15,16)17)13(18,19)20/h9H,3-8H2,1-2H3.
What are the key properties of 2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane?
2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane has a molecular weight of 340.28 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methyloxane is sourced from PubChem (CID 59010347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).