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

C15H21F7O5 — CID 163606133

IUPAC[1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(OCCC(F)(F)C(C)(F)F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C15H21F7O5/c1-6-11(2,3)9(23)27-14(10(24)25-5,15(20,21)22)26-8-7-13(18,19)12(4,16)17/h6-8H2,1-5H3
InChIKeyIMUOXSOACAEHCD-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.09
Rot. Bonds9

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

[1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 163606133) has the molecular formula C15H21F7O5 and a molecular weight of 414.31 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
PubChem CID163606133
Molecular FormulaC15H21F7O5
Molecular Weight414.31 g/mol
Exact Mass414.13
IUPAC Name[1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(OCCC(F)(F)C(C)(F)F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C15H21F7O5/c1-6-11(2,3)9(23)27-14(10(24)25-5,15(20,21)22)26-8-7-13(18,19)12(4,16)17/h6-8H2,1-5H3
InChIKeyIMUOXSOACAEHCD-UHFFFAOYSA-N
XLogP4.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.09
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 [1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate (CID 163606133) is [1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(OCCC(F)(F)C(C)(F)F)(C(=O)OC)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is IMUOXSOACAEHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F7O5/c1-6-11(2,3)9(23)27-14(10(24)25-5,15(20,21)22)26-8-7-13(18,19)12(4,16)17/h6-8H2,1-5H3.
What are the key properties of [1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate?
[1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 414.31 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-methoxy-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 163606133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).