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

C18H33FO5 — CID 146862843

IUPAC6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one
SMILESCC(C)OCC(=O)CCCOCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C18H33FO5/c1-14(2)18(21)8-7-16(19)12-23-11-10-22-9-5-6-17(20)13-24-15(3)4/h14-16H,5-13H2,1-4H3
InChIKeySLELWVQDFMOPRL-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.14
Rot. Bonds16

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

6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one (PubChem CID 146862843) has the molecular formula C18H33FO5 and a molecular weight of 348.46 g/mol. Its IUPAC name is 6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one
PubChem CID146862843
Molecular FormulaC18H33FO5
Molecular Weight348.46 g/mol
Exact Mass348.23
IUPAC Name6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one
SMILESCC(C)OCC(=O)CCCOCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C18H33FO5/c1-14(2)18(21)8-7-16(19)12-23-11-10-22-9-5-6-17(20)13-24-15(3)4/h14-16H,5-13H2,1-4H3
InChIKeySLELWVQDFMOPRL-UHFFFAOYSA-N
XLogP3.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.14
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-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one?
The IUPAC name of 6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one (CID 146862843) is 6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one?
The canonical SMILES for 6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one is CC(C)OCC(=O)CCCOCCOCC(F)CCC(=O)C(C)C.
What is the InChIKey of 6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one?
The InChIKey is SLELWVQDFMOPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FO5/c1-14(2)18(21)8-7-16(19)12-23-11-10-22-9-5-6-17(20)13-24-15(3)4/h14-16H,5-13H2,1-4H3.
What are the key properties of 6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one?
6-fluoro-2-methyl-7-[2-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one has a molecular weight of 348.46 g/mol, XLogP of 3.14, 16 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-(4-oxo-5-propan-2-yloxypentoxy)ethoxy]heptan-3-one is sourced from PubChem (CID 146862843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).