1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane

C19H31F9O3 — CID 89088452

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane
SMILESCCC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C19H31F9O3/c1-8-15(31-14(5,6)7,12-30-13(2,3)4)11-29-10-9-16(20,21)17(22,23)18(24,25)19(26,27)28/h8-12H2,1-7H3
InChIKeyUDZUKQPYPVKCOQ-UHFFFAOYSA-N
MW478.44 g/mol
LogP6.64
Rot. Bonds11

About 1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane

1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane (PubChem CID 89088452) has the molecular formula C19H31F9O3 and a molecular weight of 478.44 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane
PubChem CID89088452
Molecular FormulaC19H31F9O3
Molecular Weight478.44 g/mol
Exact Mass478.21
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane
SMILESCCC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C19H31F9O3/c1-8-15(31-14(5,6)7,12-30-13(2,3)4)11-29-10-9-16(20,21)17(22,23)18(24,25)19(26,27)28/h8-12H2,1-7H3
InChIKeyUDZUKQPYPVKCOQ-UHFFFAOYSA-N
XLogP6.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane (CID 89088452) is 1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane is CCC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane?
The InChIKey is UDZUKQPYPVKCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F9O3/c1-8-15(31-14(5,6)7,12-30-13(2,3)4)11-29-10-9-16(20,21)17(22,23)18(24,25)19(26,27)28/h8-12H2,1-7H3.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane?
1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane has a molecular weight of 478.44 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]butoxy]hexane is sourced from PubChem (CID 89088452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).