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

C16H31FO3 — CID 158934567

IUPAC6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one
SMILESCC(C)CCCOCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C16H31FO3/c1-13(2)6-5-9-19-10-11-20-12-15(17)7-8-16(18)14(3)4/h13-15H,5-12H2,1-4H3
InChIKeyMCYRZXQGVSABNJ-UHFFFAOYSA-N
MW290.42 g/mol
LogP3.80
Rot. Bonds13

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

6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one (PubChem CID 158934567) has the molecular formula C16H31FO3 and a molecular weight of 290.42 g/mol. Its IUPAC name is 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one
PubChem CID158934567
Molecular FormulaC16H31FO3
Molecular Weight290.42 g/mol
Exact Mass290.23
IUPAC Name6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one
SMILESCC(C)CCCOCCOCC(F)CCC(=O)C(C)C
InChIInChI=1S/C16H31FO3/c1-13(2)6-5-9-19-10-11-20-12-15(17)7-8-16(18)14(3)4/h13-15H,5-12H2,1-4H3
InChIKeyMCYRZXQGVSABNJ-UHFFFAOYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.80
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]heptan-3-one?
The IUPAC name of 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one (CID 158934567) is 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one?
The canonical SMILES for 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one is CC(C)CCCOCCOCC(F)CCC(=O)C(C)C.
What is the InChIKey of 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one?
The InChIKey is MCYRZXQGVSABNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO3/c1-13(2)6-5-9-19-10-11-20-12-15(17)7-8-16(18)14(3)4/h13-15H,5-12H2,1-4H3.
What are the key properties of 6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one?
6-fluoro-2-methyl-7-[2-(4-methylpentoxy)ethoxy]heptan-3-one has a molecular weight of 290.42 g/mol, XLogP of 3.80, 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]heptan-3-one is sourced from PubChem (CID 158934567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).