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

C17H33FO3 — CID 158934568

IUPAC6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one
SMILESCC(C)CCCOCCOC(C)C(F)CCC(=O)C(C)C
InChIInChI=1S/C17H33FO3/c1-13(2)7-6-10-20-11-12-21-15(5)16(18)8-9-17(19)14(3)4/h13-16H,6-12H2,1-5H3
InChIKeySAUFOYADKFKSEN-UHFFFAOYSA-N
MW304.45 g/mol
LogP4.19
Rot. Bonds13

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

6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one (PubChem CID 158934568) has the molecular formula C17H33FO3 and a molecular weight of 304.45 g/mol. Its IUPAC name is 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one
PubChem CID158934568
Molecular FormulaC17H33FO3
Molecular Weight304.45 g/mol
Exact Mass304.24
IUPAC Name6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one
SMILESCC(C)CCCOCCOC(C)C(F)CCC(=O)C(C)C
InChIInChI=1S/C17H33FO3/c1-13(2)7-6-10-20-11-12-21-15(5)16(18)8-9-17(19)14(3)4/h13-16H,6-12H2,1-5H3
InChIKeySAUFOYADKFKSEN-UHFFFAOYSA-N
XLogP4.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylpentoxy)ethoxy]octan-3-one?
The IUPAC name of 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one (CID 158934568) is 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one?
The canonical SMILES for 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one is CC(C)CCCOCCOC(C)C(F)CCC(=O)C(C)C.
What is the InChIKey of 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one?
The InChIKey is SAUFOYADKFKSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FO3/c1-13(2)7-6-10-20-11-12-21-15(5)16(18)8-9-17(19)14(3)4/h13-16H,6-12H2,1-5H3.
What are the key properties of 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one?
6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one has a molecular weight of 304.45 g/mol, XLogP of 4.19, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]octan-3-one is sourced from PubChem (CID 158934568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).