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

C20H39FO5 — CID 158153772

IUPAC6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one
SMILESCC(C)CCCOCCOCCOCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C20H39FO5/c1-17(2)6-5-9-23-10-11-24-12-13-25-14-15-26-16-19(21)7-8-20(22)18(3)4/h17-19H,5-16H2,1-4H3
InChIKeyFVKZSMHOTINEMP-UHFFFAOYSA-N
MW378.53 g/mol
LogP3.83
Rot. Bonds19

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

6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one (PubChem CID 158153772) has the molecular formula C20H39FO5 and a molecular weight of 378.53 g/mol. Its IUPAC name is 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one
PubChem CID158153772
Molecular FormulaC20H39FO5
Molecular Weight378.53 g/mol
Exact Mass378.28
IUPAC Name6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one
SMILESCC(C)CCCOCCOCCOCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C20H39FO5/c1-17(2)6-5-9-23-10-11-24-12-13-25-14-15-26-16-19(21)7-8-20(22)18(3)4/h17-19H,5-16H2,1-4H3
InChIKeyFVKZSMHOTINEMP-UHFFFAOYSA-N
XLogP3.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 53.83
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]heptan-3-one?
The IUPAC name of 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one (CID 158153772) is 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one?
The canonical SMILES for 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one is CC(C)CCCOCCOCCOCCOCC(F)CCC(=O)C(C)C.
What is the InChIKey of 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one?
The InChIKey is FVKZSMHOTINEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39FO5/c1-17(2)6-5-9-23-10-11-24-12-13-25-14-15-26-16-19(21)7-8-20(22)18(3)4/h17-19H,5-16H2,1-4H3.
What are the key properties of 6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one?
6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one has a molecular weight of 378.53 g/mol, XLogP of 3.83, 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]heptan-3-one is sourced from PubChem (CID 158153772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).