6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one

C21H41FO5 — CID 158934570

IUPAC6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one
SMILESCC(C)CCCOCCOCCOCCOC(C)C(F)CCC(=O)C(C)C
InChIInChI=1S/C21H41FO5/c1-17(2)7-6-10-24-11-12-25-13-14-26-15-16-27-19(5)20(22)8-9-21(23)18(3)4/h17-20H,6-16H2,1-5H3
InChIKeyNLQYYOVPPXPPOU-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.22
Rot. Bonds19

About 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one

6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one (PubChem CID 158934570) has the molecular formula C21H41FO5 and a molecular weight of 392.55 g/mol. Its IUPAC name is 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one
PubChem CID158934570
Molecular FormulaC21H41FO5
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one
SMILESCC(C)CCCOCCOCCOCCOC(C)C(F)CCC(=O)C(C)C
InChIInChI=1S/C21H41FO5/c1-17(2)7-6-10-24-11-12-25-13-14-26-15-16-27-19(5)20(22)8-9-21(23)18(3)4/h17-20H,6-16H2,1-5H3
InChIKeyNLQYYOVPPXPPOU-UHFFFAOYSA-N
XLogP4.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.22
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-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one?
The IUPAC name of 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one (CID 158934570) is 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one?
The canonical SMILES for 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one is CC(C)CCCOCCOCCOCCOC(C)C(F)CCC(=O)C(C)C.
What is the InChIKey of 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one?
The InChIKey is NLQYYOVPPXPPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41FO5/c1-17(2)7-6-10-24-11-12-25-13-14-26-15-16-27-19(5)20(22)8-9-21(23)18(3)4/h17-20H,6-16H2,1-5H3.
What are the key properties of 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one?
6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one has a molecular weight of 392.55 g/mol, XLogP of 4.22, 19 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-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one is sourced from PubChem (CID 158934570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).