1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H13F7O2 — CID 91694978

IUPAC1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1CCCC1
InChIInChI=1S/C11H13F7O2/c1-6(7-4-2-3-5-7)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,2-5H2,1H3
InChIKeyGBMIARNXDMEJCL-UHFFFAOYSA-N
MW310.21 g/mol
LogP3.94
Rot. Bonds4

About 1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate

1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91694978) has the molecular formula C11H13F7O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is 1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91694978
Molecular FormulaC11H13F7O2
Molecular Weight310.21 g/mol
Exact Mass310.08
IUPAC Name1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1CCCC1
InChIInChI=1S/C11H13F7O2/c1-6(7-4-2-3-5-7)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,2-5H2,1H3
InChIKeyGBMIARNXDMEJCL-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91694978) is 1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate is CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1CCCC1.
What is the InChIKey of 1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is GBMIARNXDMEJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F7O2/c1-6(7-4-2-3-5-7)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,2-5H2,1H3.
What are the key properties of 1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 310.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91694978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).