4-fluoro-6-methoxy-2,4-dimethylhexan-3-one

C9H17FO2 — CID 159680954

IUPAC4-fluoro-6-methoxy-2,4-dimethylhexan-3-one
SMILESCOCCC(C)(F)C(=O)C(C)C
InChIInChI=1S/C9H17FO2/c1-7(2)8(11)9(3,10)5-6-12-4/h7H,5-6H2,1-4H3
InChIKeyZZJHQQRSMOUIPR-UHFFFAOYSA-N
MW176.23 g/mol
LogP1.98
Rot. Bonds5

About 4-fluoro-6-methoxy-2,4-dimethylhexan-3-one

4-fluoro-6-methoxy-2,4-dimethylhexan-3-one (PubChem CID 159680954) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is 4-fluoro-6-methoxy-2,4-dimethylhexan-3-one.

Molecular Properties

Compound Name4-fluoro-6-methoxy-2,4-dimethylhexan-3-one
PubChem CID159680954
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name4-fluoro-6-methoxy-2,4-dimethylhexan-3-one
SMILESCOCCC(C)(F)C(=O)C(C)C
InChIInChI=1S/C9H17FO2/c1-7(2)8(11)9(3,10)5-6-12-4/h7H,5-6H2,1-4H3
InChIKeyZZJHQQRSMOUIPR-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methoxy-2,4-dimethylhexan-3-one?
The IUPAC name of 4-fluoro-6-methoxy-2,4-dimethylhexan-3-one (CID 159680954) is 4-fluoro-6-methoxy-2,4-dimethylhexan-3-one.
What is the SMILES notation for 4-fluoro-6-methoxy-2,4-dimethylhexan-3-one?
The canonical SMILES for 4-fluoro-6-methoxy-2,4-dimethylhexan-3-one is COCCC(C)(F)C(=O)C(C)C.
What is the InChIKey of 4-fluoro-6-methoxy-2,4-dimethylhexan-3-one?
The InChIKey is ZZJHQQRSMOUIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-7(2)8(11)9(3,10)5-6-12-4/h7H,5-6H2,1-4H3.
What are the key properties of 4-fluoro-6-methoxy-2,4-dimethylhexan-3-one?
4-fluoro-6-methoxy-2,4-dimethylhexan-3-one has a molecular weight of 176.23 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methoxy-2,4-dimethylhexan-3-one is sourced from PubChem (CID 159680954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).