pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C11H9F11O3 — CID 23628770

IUPACpent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESC=CCC(C)OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F11O3/c1-3-4-5(2)24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h3,5H,1,4H2,2H3
InChIKeyIYKLWHDWAWSCGJ-UHFFFAOYSA-N
MW398.17 g/mol
LogP4.53
Rot. Bonds7

About pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 23628770) has the molecular formula C11H9F11O3 and a molecular weight of 398.17 g/mol. Its IUPAC name is pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

Compound Namepent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
PubChem CID23628770
Molecular FormulaC11H9F11O3
Molecular Weight398.17 g/mol
Exact Mass398.04
IUPAC Namepent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESC=CCC(C)OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F11O3/c1-3-4-5(2)24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h3,5H,1,4H2,2H3
InChIKeyIYKLWHDWAWSCGJ-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The IUPAC name of pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 23628770) is pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.
What is the SMILES notation for pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The canonical SMILES for pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is C=CCC(C)OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The InChIKey is IYKLWHDWAWSCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F11O3/c1-3-4-5(2)24-6(23)7(12,9(15,16)17)25-11(21,22)8(13,14)10(18,19)20/h3,5H,1,4H2,2H3.
What are the key properties of pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 398.17 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 23628770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).