3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate

C12H18F6O4 — CID 164984792

IUPAC3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCOC(O)(CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O4/c1-8(2)9(19)21-6-3-7-22-10(20,12(16,17)18)4-5-11(13,14)15/h8,20H,3-7H2,1-2H3
InChIKeyFZSDKTQDWAEYBG-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.19
Rot. Bonds8

About 3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate

3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate (PubChem CID 164984792) has the molecular formula C12H18F6O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate.

Molecular Properties

Compound Name3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate
PubChem CID164984792
Molecular FormulaC12H18F6O4
Molecular Weight340.26 g/mol
Exact Mass340.11
IUPAC Name3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCOC(O)(CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O4/c1-8(2)9(19)21-6-3-7-22-10(20,12(16,17)18)4-5-11(13,14)15/h8,20H,3-7H2,1-2H3
InChIKeyFZSDKTQDWAEYBG-UHFFFAOYSA-N
XLogP3.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate
CID 158401379
2-(2-methylpropanoyloxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 118049016
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
3-aminopropyl 2-methylpropanoate
CID 59078098
3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate
CID 140899152
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
6-methoxyhexyl 2-methylpropanoate
CID 135199835
8-aminooctyl 2-methylpropanoate
CID 88886116
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
butyl 2-methylpropanoate;2,2-dimethylhexanoic acid
CID 158280727
[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
CID 118909062

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate?
The IUPAC name of 3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate (CID 164984792) is 3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate.
What is the SMILES notation for 3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate?
The canonical SMILES for 3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate is CC(C)C(=O)OCCCOC(O)(CCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate?
The InChIKey is FZSDKTQDWAEYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O4/c1-8(2)9(19)21-6-3-7-22-10(20,12(16,17)18)4-5-11(13,14)15/h8,20H,3-7H2,1-2H3.
What are the key properties of 3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate?
3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate has a molecular weight of 340.26 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,5,5,5-hexafluoro-2-hydroxypentan-2-yl)oxypropyl 2-methylpropanoate is sourced from PubChem (CID 164984792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).