4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C15H22F2O4 — CID 66596991

IUPAC4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(F)(F)CCCOC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C15H22F2O4/c1-12(2)13(3)7-8-15(12,21-10(13)18)11(19)20-9-5-6-14(4,16)17/h5-9H2,1-4H3
InChIKeyZAIJDFKPQAYZKA-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.09
Rot. Bonds5

About 4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 66596991) has the molecular formula C15H22F2O4 and a molecular weight of 304.33 g/mol. Its IUPAC name is 4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID66596991
Molecular FormulaC15H22F2O4
Molecular Weight304.33 g/mol
Exact Mass304.15
IUPAC Name4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(F)(F)CCCOC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C15H22F2O4/c1-12(2)13(3)7-8-15(12,21-10(13)18)11(19)20-9-5-6-14(4,16)17/h5-9H2,1-4H3
InChIKeyZAIJDFKPQAYZKA-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 66596991) is 4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(F)(F)CCCOC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is ZAIJDFKPQAYZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O4/c1-12(2)13(3)7-8-15(12,21-10(13)18)11(19)20-9-5-6-14(4,16)17/h5-9H2,1-4H3.
What are the key properties of 4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 66596991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).