5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid

C12H16F2O4 — CID 67476839

IUPAC5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid
SMILESO=C(O)CC(F)(F)CC(=O)OC1CC2CCC1C2
InChIInChI=1S/C12H16F2O4/c13-12(14,5-10(15)16)6-11(17)18-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,15,16)
InChIKeyCBQGHELBGSNZFZ-UHFFFAOYSA-N
MW262.25 g/mol
LogP2.22
Rot. Bonds5

About 5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid

5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid (PubChem CID 67476839) has the molecular formula C12H16F2O4 and a molecular weight of 262.25 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid
PubChem CID67476839
Molecular FormulaC12H16F2O4
Molecular Weight262.25 g/mol
Exact Mass262.10
IUPAC Name5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid
SMILESO=C(O)CC(F)(F)CC(=O)OC1CC2CCC1C2
InChIInChI=1S/C12H16F2O4/c13-12(14,5-10(15)16)6-11(17)18-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,15,16)
InChIKeyCBQGHELBGSNZFZ-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid (CID 67476839) is 5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid is O=C(O)CC(F)(F)CC(=O)OC1CC2CCC1C2.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid?
The InChIKey is CBQGHELBGSNZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O4/c13-12(14,5-10(15)16)6-11(17)18-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,15,16).
What are the key properties of 5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid?
5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid has a molecular weight of 262.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid is sourced from PubChem (CID 67476839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).