tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate

C14H24F2O4 — CID 134481566

IUPACtert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate
SMILESCC(C)(C)OC(=O)CCC(F)(F)COC1CCCCO1
InChIInChI=1S/C14H24F2O4/c1-13(2,3)20-11(17)7-8-14(15,16)10-19-12-6-4-5-9-18-12/h12H,4-10H2,1-3H3
InChIKeyIUVWBQVVQLZFMO-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate

tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate (PubChem CID 134481566) has the molecular formula C14H24F2O4 and a molecular weight of 294.34 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate
PubChem CID134481566
Molecular FormulaC14H24F2O4
Molecular Weight294.34 g/mol
Exact Mass294.16
IUPAC Nametert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate
SMILESCC(C)(C)OC(=O)CCC(F)(F)COC1CCCCO1
InChIInChI=1S/C14H24F2O4/c1-13(2,3)20-11(17)7-8-14(15,16)10-19-12-6-4-5-9-18-12/h12H,4-10H2,1-3H3
InChIKeyIUVWBQVVQLZFMO-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate?
The IUPAC name of tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate (CID 134481566) is tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate.
What is the SMILES notation for tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate?
The canonical SMILES for tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate is CC(C)(C)OC(=O)CCC(F)(F)COC1CCCCO1.
What is the InChIKey of tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate?
The InChIKey is IUVWBQVVQLZFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O4/c1-13(2,3)20-11(17)7-8-14(15,16)10-19-12-6-4-5-9-18-12/h12H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate?
tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate has a molecular weight of 294.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-5-(oxan-2-yloxy)pentanoate is sourced from PubChem (CID 134481566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).