pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C11H11F11O3 — CID 15269881

IUPACpentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESCCCCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F11O3/c1-2-3-4-5-24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h2-5H2,1H3
InChIKeyNEIGUPRBJAEGKO-UHFFFAOYSA-N
MW400.18 g/mol
LogP4.75
Rot. Bonds8

About pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 15269881) has the molecular formula C11H11F11O3 and a molecular weight of 400.18 g/mol. Its IUPAC name is pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

Compound Namepentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
PubChem CID15269881
Molecular FormulaC11H11F11O3
Molecular Weight400.18 g/mol
Exact Mass400.05
IUPAC Namepentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESCCCCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F11O3/c1-2-3-4-5-24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h2-5H2,1H3
InChIKeyNEIGUPRBJAEGKO-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 2782595
Propan-2-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 10177266
Ethyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 12751209
Butyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 15038809
Propyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 15938552
Methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
CID 45933626
Cyclohexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 5166354
Butan-2-yl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoate
CID 10120121
Butan-2-yl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 10134714
Propyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 15038808
2-Methylpropyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 15269880
3-Methylbutyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
CID 15269882

Frequently Asked Questions

What is the IUPAC name of pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The IUPAC name of pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 15269881) is pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.
What is the SMILES notation for pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The canonical SMILES for pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is CCCCCOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The InChIKey is NEIGUPRBJAEGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F11O3/c1-2-3-4-5-24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h2-5H2,1H3.
What are the key properties of pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 400.18 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 15269881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).