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

C22H43FO5 — CID 158770986

IUPAC6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one
SMILESCC(C)CCCOCCOCCOCCOC(C)(C)C(F)CCC(=O)C(C)C
InChIInChI=1S/C22H43FO5/c1-18(2)8-7-11-25-12-13-26-14-15-27-16-17-28-22(5,6)21(23)10-9-20(24)19(3)4/h18-19,21H,7-17H2,1-6H3
InChIKeyQUTXHOWIPJNDPN-UHFFFAOYSA-N
MW406.58 g/mol
LogP4.61
Rot. Bonds19

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

6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one (PubChem CID 158770986) has the molecular formula C22H43FO5 and a molecular weight of 406.58 g/mol. Its IUPAC name is 6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one.

Molecular Properties

Compound Name6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one
PubChem CID158770986
Molecular FormulaC22H43FO5
Molecular Weight406.58 g/mol
Exact Mass406.31
IUPAC Name6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one
SMILESCC(C)CCCOCCOCCOCCOC(C)(C)C(F)CCC(=O)C(C)C
InChIInChI=1S/C22H43FO5/c1-18(2)8-7-11-25-12-13-26-14-15-27-16-17-28-22(5,6)21(23)10-9-20(24)19(3)4/h18-19,21H,7-17H2,1-6H3
InChIKeyQUTXHOWIPJNDPN-UHFFFAOYSA-N
XLogP4.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.61
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-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one?
The IUPAC name of 6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one (CID 158770986) is 6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one.
What is the SMILES notation for 6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one?
The canonical SMILES for 6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one is CC(C)CCCOCCOCCOCCOC(C)(C)C(F)CCC(=O)C(C)C.
What is the InChIKey of 6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one?
The InChIKey is QUTXHOWIPJNDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43FO5/c1-18(2)8-7-11-25-12-13-26-14-15-27-16-17-28-22(5,6)21(23)10-9-20(24)19(3)4/h18-19,21H,7-17H2,1-6H3.
What are the key properties of 6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one?
6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one has a molecular weight of 406.58 g/mol, XLogP of 4.61, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,7-dimethyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]octan-3-one is sourced from PubChem (CID 158770986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).