6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one

C20H37FO5 — CID 160711548

IUPAC6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one
SMILESCC(C)OCC(=O)CCCCOCCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C20H37FO5/c1-16(2)20(23)10-9-18(21)14-25-13-7-12-24-11-6-5-8-19(22)15-26-17(3)4/h16-18H,5-15H2,1-4H3
InChIKeyRRXSSYGPQLZBEK-UHFFFAOYSA-N
MW376.51 g/mol
LogP3.92
Rot. Bonds18

About 6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one

6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one (PubChem CID 160711548) has the molecular formula C20H37FO5 and a molecular weight of 376.51 g/mol. Its IUPAC name is 6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one
PubChem CID160711548
Molecular FormulaC20H37FO5
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one
SMILESCC(C)OCC(=O)CCCCOCCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C20H37FO5/c1-16(2)20(23)10-9-18(21)14-25-13-7-12-24-11-6-5-8-19(22)15-26-17(3)4/h16-18H,5-15H2,1-4H3
InChIKeyRRXSSYGPQLZBEK-UHFFFAOYSA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one?
The IUPAC name of 6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one (CID 160711548) is 6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one?
The canonical SMILES for 6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one is CC(C)OCC(=O)CCCCOCCCOCC(F)CCC(=O)C(C)C.
What is the InChIKey of 6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one?
The InChIKey is RRXSSYGPQLZBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37FO5/c1-16(2)20(23)10-9-18(21)14-25-13-7-12-24-11-6-5-8-19(22)15-26-17(3)4/h16-18H,5-15H2,1-4H3.
What are the key properties of 6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one?
6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one has a molecular weight of 376.51 g/mol, XLogP of 3.92, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-7-[3-(5-oxo-6-propan-2-yloxyhexoxy)propoxy]heptan-3-one is sourced from PubChem (CID 160711548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).