(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C16H24F2O4 — CID 118048075

IUPAC(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)(C)C(F)(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C16H24F2O4/c1-12(2,3)16(17,18)9-21-11(20)15-8-7-14(6,10(19)22-15)13(15,4)5/h7-9H2,1-6H3
InChIKeyPYJADUJBQKVBTF-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.33
Rot. Bonds3

About (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 118048075) has the molecular formula C16H24F2O4 and a molecular weight of 318.36 g/mol. Its IUPAC name is (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID118048075
Molecular FormulaC16H24F2O4
Molecular Weight318.36 g/mol
Exact Mass318.16
IUPAC Name(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)(C)C(F)(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C16H24F2O4/c1-12(2,3)16(17,18)9-21-11(20)15-8-7-14(6,10(19)22-15)13(15,4)5/h7-9H2,1-6H3
InChIKeyPYJADUJBQKVBTF-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 118048075) is (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(C)(C)C(F)(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is PYJADUJBQKVBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O4/c1-12(2,3)16(17,18)9-21-11(20)15-8-7-14(6,10(19)22-15)13(15,4)5/h7-9H2,1-6H3.
What are the key properties of (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 318.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 118048075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).