6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one

C22H41FO7 — CID 157179333

IUPAC6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one
SMILESCC(C)OCC(=O)CCCOCCOCCOCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C22H41FO7/c1-18(2)22(25)8-7-20(23)16-29-15-14-28-13-12-27-11-10-26-9-5-6-21(24)17-30-19(3)4/h18-20H,5-17H2,1-4H3
InChIKeyNCZYHIBTHZZUAF-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.17
Rot. Bonds22

About 6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one

6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one (PubChem CID 157179333) has the molecular formula C22H41FO7 and a molecular weight of 436.56 g/mol. Its IUPAC name is 6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one
PubChem CID157179333
Molecular FormulaC22H41FO7
Molecular Weight436.56 g/mol
Exact Mass436.28
IUPAC Name6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one
SMILESCC(C)OCC(=O)CCCOCCOCCOCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C22H41FO7/c1-18(2)22(25)8-7-20(23)16-29-15-14-28-13-12-27-11-10-26-9-5-6-21(24)17-30-19(3)4/h18-20H,5-17H2,1-4H3
InChIKeyNCZYHIBTHZZUAF-UHFFFAOYSA-N
XLogP3.17
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one?
The IUPAC name of 6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one (CID 157179333) is 6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one?
The canonical SMILES for 6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one is CC(C)OCC(=O)CCCOCCOCCOCCOCC(F)CCC(=O)C(C)C.
What is the InChIKey of 6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one?
The InChIKey is NCZYHIBTHZZUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41FO7/c1-18(2)22(25)8-7-20(23)16-29-15-14-28-13-12-27-11-10-26-9-5-6-21(24)17-30-19(3)4/h18-20H,5-17H2,1-4H3.
What are the key properties of 6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one?
6-fluoro-2-methyl-7-[2-[2-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one has a molecular weight of 436.56 g/mol, XLogP of 3.17, 22 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-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one is sourced from PubChem (CID 157179333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).