[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate

C15H24F4O5 — CID 158162789

IUPAC[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(OCCC(F)(F)C(C)(F)F)C(=O)OC
InChIInChI=1S/C15H24F4O5/c1-7-12(2,3)10(20)24-13(4,11(21)22-6)23-9-8-15(18,19)14(5,16)17/h7-9H2,1-6H3
InChIKeyZFTPTHWFULZSJN-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.55
Rot. Bonds9

About [1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate

[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 158162789) has the molecular formula C15H24F4O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is [1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
PubChem CID158162789
Molecular FormulaC15H24F4O5
Molecular Weight360.34 g/mol
Exact Mass360.16
IUPAC Name[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(OCCC(F)(F)C(C)(F)F)C(=O)OC
InChIInChI=1S/C15H24F4O5/c1-7-12(2,3)10(20)24-13(4,11(21)22-6)23-9-8-15(18,19)14(5,16)17/h7-9H2,1-6H3
InChIKeyZFTPTHWFULZSJN-UHFFFAOYSA-N
XLogP3.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate (CID 158162789) is [1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(OCCC(F)(F)C(C)(F)F)C(=O)OC.
What is the InChIKey of [1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is ZFTPTHWFULZSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F4O5/c1-7-12(2,3)10(20)24-13(4,11(21)22-6)23-9-8-15(18,19)14(5,16)17/h7-9H2,1-6H3.
What are the key properties of [1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
[1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 360.34 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-1-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158162789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).