(4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate

C15H24F2O3 — CID 19992614

IUPAC(4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate
SMILESC=CC(OC(=O)CCCC)C(F)(F)C(=O)CCCCC
InChIInChI=1S/C15H24F2O3/c1-4-7-9-10-12(18)15(16,17)13(6-3)20-14(19)11-8-5-2/h6,13H,3-5,7-11H2,1-2H3
InChIKeyXKUARCOIJDZXPE-UHFFFAOYSA-N
MW290.35 g/mol
LogP4.06
Rot. Bonds11

About (4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate

(4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate (PubChem CID 19992614) has the molecular formula C15H24F2O3 and a molecular weight of 290.35 g/mol. Its IUPAC name is (4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate.

Molecular Properties

Compound Name(4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate
PubChem CID19992614
Molecular FormulaC15H24F2O3
Molecular Weight290.35 g/mol
Exact Mass290.17
IUPAC Name(4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate
SMILESC=CC(OC(=O)CCCC)C(F)(F)C(=O)CCCCC
InChIInChI=1S/C15H24F2O3/c1-4-7-9-10-12(18)15(16,17)13(6-3)20-14(19)11-8-5-2/h6,13H,3-5,7-11H2,1-2H3
InChIKeyXKUARCOIJDZXPE-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate?
The IUPAC name of (4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate (CID 19992614) is (4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate.
What is the SMILES notation for (4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate?
The canonical SMILES for (4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate is C=CC(OC(=O)CCCC)C(F)(F)C(=O)CCCCC.
What is the InChIKey of (4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate?
The InChIKey is XKUARCOIJDZXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2O3/c1-4-7-9-10-12(18)15(16,17)13(6-3)20-14(19)11-8-5-2/h6,13H,3-5,7-11H2,1-2H3.
What are the key properties of (4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate?
(4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate has a molecular weight of 290.35 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-5-oxodec-1-en-3-yl) pentanoate is sourced from PubChem (CID 19992614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).