(2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate

C10H10F4O6 — CID 88954486

IUPAC(2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate
SMILESO=C1CCCCC1OC(=O)C(F)(C1OOO1)C(F)(F)F
InChIInChI=1S/C10H10F4O6/c11-9(10(12,13)14,8-18-20-19-8)7(16)17-6-4-2-1-3-5(6)15/h6,8H,1-4H2
InChIKeyYCHQORJIKTXUBJ-UHFFFAOYSA-N
MW302.18 g/mol
LogP1.53
Rot. Bonds3

About (2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate

(2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate (PubChem CID 88954486) has the molecular formula C10H10F4O6 and a molecular weight of 302.18 g/mol. Its IUPAC name is (2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate
PubChem CID88954486
Molecular FormulaC10H10F4O6
Molecular Weight302.18 g/mol
Exact Mass302.04
IUPAC Name(2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate
SMILESO=C1CCCCC1OC(=O)C(F)(C1OOO1)C(F)(F)F
InChIInChI=1S/C10H10F4O6/c11-9(10(12,13)14,8-18-20-19-8)7(16)17-6-4-2-1-3-5(6)15/h6,8H,1-4H2
InChIKeyYCHQORJIKTXUBJ-UHFFFAOYSA-N
XLogP1.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate?
The IUPAC name of (2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate (CID 88954486) is (2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate.
What is the SMILES notation for (2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate?
The canonical SMILES for (2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate is O=C1CCCCC1OC(=O)C(F)(C1OOO1)C(F)(F)F.
What is the InChIKey of (2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate?
The InChIKey is YCHQORJIKTXUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O6/c11-9(10(12,13)14,8-18-20-19-8)7(16)17-6-4-2-1-3-5(6)15/h6,8H,1-4H2.
What are the key properties of (2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate?
(2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate has a molecular weight of 302.18 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 2,3,3,3-tetrafluoro-2-(trioxetan-4-yl)propanoate is sourced from PubChem (CID 88954486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).