(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate

C11H14F2O4 — CID 59602499

IUPAC(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1(C)CCC2CC1OC2=O
InChIInChI=1S/C11H14F2O4/c1-10(17-9(15)11(2,12)13)4-3-6-5-7(10)16-8(6)14/h6-7H,3-5H2,1-2H3
InChIKeyAURJDWMFGAFEEV-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.67
Rot. Bonds2

About (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate

(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate (PubChem CID 59602499) has the molecular formula C11H14F2O4 and a molecular weight of 248.22 g/mol. Its IUPAC name is (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
PubChem CID59602499
Molecular FormulaC11H14F2O4
Molecular Weight248.22 g/mol
Exact Mass248.09
IUPAC Name(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1(C)CCC2CC1OC2=O
InChIInChI=1S/C11H14F2O4/c1-10(17-9(15)11(2,12)13)4-3-6-5-7(10)16-8(6)14/h6-7H,3-5H2,1-2H3
InChIKeyAURJDWMFGAFEEV-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The IUPAC name of (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate (CID 59602499) is (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The canonical SMILES for (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1(C)CCC2CC1OC2=O.
What is the InChIKey of (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The InChIKey is AURJDWMFGAFEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O4/c1-10(17-9(15)11(2,12)13)4-3-6-5-7(10)16-8(6)14/h6-7H,3-5H2,1-2H3.
What are the key properties of (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate has a molecular weight of 248.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 59602499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).