[(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

C15H13F17O4 — CID 162812992

IUPAC[(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
SMILESC[C@@H](OC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C15H13F17O4/c1-5(7(2,3)4)34-6(33)8(16,11(20,21)22)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h5H,1-4H3/t5-,8+,10-/m1/s1
InChIKeyJXPUKRLBUAVXEM-CPBLVBHUSA-N
MW580.23 g/mol
LogP6.84
Rot. Bonds8

About [(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

[(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (PubChem CID 162812992) has the molecular formula C15H13F17O4 and a molecular weight of 580.23 g/mol. Its IUPAC name is [(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

Molecular Properties

Compound Name[(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
PubChem CID162812992
Molecular FormulaC15H13F17O4
Molecular Weight580.23 g/mol
Exact Mass580.05
IUPAC Name[(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
SMILESC[C@@H](OC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C15H13F17O4/c1-5(7(2,3)4)34-6(33)8(16,11(20,21)22)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h5H,1-4H3/t5-,8+,10-/m1/s1
InChIKeyJXPUKRLBUAVXEM-CPBLVBHUSA-N
XLogP6.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.23
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (CID 162812992) is [(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.
What is the SMILES notation for [(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The canonical SMILES for [(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is C[C@@H](OC(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of [(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The InChIKey is JXPUKRLBUAVXEM-CPBLVBHUSA-N. The full InChI is InChI=1S/C15H13F17O4/c1-5(7(2,3)4)34-6(33)8(16,11(20,21)22)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h5H,1-4H3/t5-,8+,10-/m1/s1.
What are the key properties of [(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
[(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate has a molecular weight of 580.23 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-dimethylbutan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is sourced from PubChem (CID 162812992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).