[3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate

C9H8F6O5 — CID 13006688

IUPAC[3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate
SMILESO=C(CCOC(=O)C(F)(F)F)CCOC(=O)C(F)(F)F
InChIInChI=1S/C9H8F6O5/c10-8(11,12)6(17)19-3-1-5(16)2-4-20-7(18)9(13,14)15/h1-4H2
InChIKeyMWJXCSXSSQSZEO-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.55
Rot. Bonds6

About [3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate

[3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate (PubChem CID 13006688) has the molecular formula C9H8F6O5 and a molecular weight of 310.15 g/mol. Its IUPAC name is [3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate
PubChem CID13006688
Molecular FormulaC9H8F6O5
Molecular Weight310.15 g/mol
Exact Mass310.03
IUPAC Name[3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate
SMILESO=C(CCOC(=O)C(F)(F)F)CCOC(=O)C(F)(F)F
InChIInChI=1S/C9H8F6O5/c10-8(11,12)6(17)19-3-1-5(16)2-4-20-7(18)9(13,14)15/h1-4H2
InChIKeyMWJXCSXSSQSZEO-UHFFFAOYSA-N
XLogP1.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate (CID 13006688) is [3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate is O=C(CCOC(=O)C(F)(F)F)CCOC(=O)C(F)(F)F.
What is the InChIKey of [3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate?
The InChIKey is MWJXCSXSSQSZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O5/c10-8(11,12)6(17)19-3-1-5(16)2-4-20-7(18)9(13,14)15/h1-4H2.
What are the key properties of [3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate?
[3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate has a molecular weight of 310.15 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 13006688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).