[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate

C11H13F5O6 — CID 91692074

IUPAC[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCOC(=O)C(OC(=O)C(F)(F)C(F)(F)F)C1COC(C)(C)O1
InChIInChI=1S/C11H13F5O6/c1-9(2)20-4-5(22-9)6(7(17)19-3)21-8(18)10(12,13)11(14,15)16/h5-6H,4H2,1-3H3
InChIKeyWLYZJXRFMKLTAT-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.42
Rot. Bonds4

About [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate

[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91692074) has the molecular formula C11H13F5O6 and a molecular weight of 336.21 g/mol. Its IUPAC name is [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91692074
Molecular FormulaC11H13F5O6
Molecular Weight336.21 g/mol
Exact Mass336.06
IUPAC Name[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCOC(=O)C(OC(=O)C(F)(F)C(F)(F)F)C1COC(C)(C)O1
InChIInChI=1S/C11H13F5O6/c1-9(2)20-4-5(22-9)6(7(17)19-3)21-8(18)10(12,13)11(14,15)16/h5-6H,4H2,1-3H3
InChIKeyWLYZJXRFMKLTAT-UHFFFAOYSA-N
XLogP1.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate (CID 91692074) is [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate is COC(=O)C(OC(=O)C(F)(F)C(F)(F)F)C1COC(C)(C)O1.
What is the InChIKey of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is WLYZJXRFMKLTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O6/c1-9(2)20-4-5(22-9)6(7(17)19-3)21-8(18)10(12,13)11(14,15)16/h5-6H,4H2,1-3H3.
What are the key properties of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate?
[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 336.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91692074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).