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

C24H47FO7 — CID 147249193

IUPAC6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one
SMILESCC(C)CCCOCCOCCOCCOCCOCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C24H47FO7/c1-21(2)6-5-9-27-10-11-28-12-13-29-14-15-30-16-17-31-18-19-32-20-23(25)7-8-24(26)22(3)4/h21-23H,5-20H2,1-4H3
InChIKeyCMIMXAAMRYNTSG-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.87
Rot. Bonds25

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

6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one (PubChem CID 147249193) has the molecular formula C24H47FO7 and a molecular weight of 466.63 g/mol. Its IUPAC name is 6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one
PubChem CID147249193
Molecular FormulaC24H47FO7
Molecular Weight466.63 g/mol
Exact Mass466.33
IUPAC Name6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one
SMILESCC(C)CCCOCCOCCOCCOCCOCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C24H47FO7/c1-21(2)6-5-9-27-10-11-28-12-13-29-14-15-30-16-17-31-18-19-32-20-23(25)7-8-24(26)22(3)4/h21-23H,5-20H2,1-4H3
InChIKeyCMIMXAAMRYNTSG-UHFFFAOYSA-N
XLogP3.87
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one?
The IUPAC name of 6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one (CID 147249193) is 6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one?
The canonical SMILES for 6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one is CC(C)CCCOCCOCCOCCOCCOCCOCC(F)CCC(=O)C(C)C.
What is the InChIKey of 6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one?
The InChIKey is CMIMXAAMRYNTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47FO7/c1-21(2)6-5-9-27-10-11-28-12-13-29-14-15-30-16-17-31-18-19-32-20-23(25)7-8-24(26)22(3)4/h21-23H,5-20H2,1-4H3.
What are the key properties of 6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one?
6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one has a molecular weight of 466.63 g/mol, XLogP of 3.87, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-7-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-3-one is sourced from PubChem (CID 147249193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).