2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate

C17H27F5O4 — CID 58004961

IUPAC2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate
SMILESCCC(C)C(=O)OC(CC)(CC)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C17H27F5O4/c1-5-12(4)14(24)26-15(6-2,7-3)10-8-9-13(23)25-11-16(18,19)17(20,21)22/h12H,5-11H2,1-4H3
InChIKeyKUQHZVQFBIYSNP-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.05
Rot. Bonds11

About 2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate

2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate (PubChem CID 58004961) has the molecular formula C17H27F5O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate
PubChem CID58004961
Molecular FormulaC17H27F5O4
Molecular Weight390.39 g/mol
Exact Mass390.18
IUPAC Name2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate
SMILESCCC(C)C(=O)OC(CC)(CC)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C17H27F5O4/c1-5-12(4)14(24)26-15(6-2,7-3)10-8-9-13(23)25-11-16(18,19)17(20,21)22/h12H,5-11H2,1-4H3
InChIKeyKUQHZVQFBIYSNP-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.05
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 2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate (CID 58004961) is 2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate is CCC(C)C(=O)OC(CC)(CC)CCCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate?
The InChIKey is KUQHZVQFBIYSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F5O4/c1-5-12(4)14(24)26-15(6-2,7-3)10-8-9-13(23)25-11-16(18,19)17(20,21)22/h12H,5-11H2,1-4H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate?
2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate has a molecular weight of 390.39 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 5-ethyl-5-(2-methylbutanoyloxy)heptanoate is sourced from PubChem (CID 58004961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).