1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H18F6O5 — CID 58040810

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F6O5/c1-3-5(2)25-10-6-4-7-8(12(23)26-11(7)10)9(6)13(24)27-14(15(17,18)19)16(20,21)22/h5-11,14H,3-4H2,1-2H3
InChIKeyJQCYLXUEWUMWMM-UHFFFAOYSA-N
MW404.30 g/mol
LogP3.01
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58040810) has the molecular formula C16H18F6O5 and a molecular weight of 404.30 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58040810
Molecular FormulaC16H18F6O5
Molecular Weight404.30 g/mol
Exact Mass404.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC(C)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F6O5/c1-3-5(2)25-10-6-4-7-8(12(23)26-11(7)10)9(6)13(24)27-14(15(17,18)19)16(20,21)22/h5-11,14H,3-4H2,1-2H3
InChIKeyJQCYLXUEWUMWMM-UHFFFAOYSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58040810) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC(C)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is JQCYLXUEWUMWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O5/c1-3-5(2)25-10-6-4-7-8(12(23)26-11(7)10)9(6)13(24)27-14(15(17,18)19)16(20,21)22/h5-11,14H,3-4H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 404.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58040810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).