8-fluoro-4,4-dimethyloctanoic acid

C10H19FO2 — CID 9527

IUPAC8-fluoro-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCF)CCC(=O)O
InChIInChI=1S/C10H19FO2/c1-10(2,6-3-4-8-11)7-5-9(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKeyLLJMYCREEQNSLU-UHFFFAOYSA-N
MW190.26 g/mol
LogP3.02
Rot. Bonds7

About 8-fluoro-4,4-dimethyloctanoic acid

8-fluoro-4,4-dimethyloctanoic acid (PubChem CID 9527) has the molecular formula C10H19FO2 and a molecular weight of 190.26 g/mol. Its IUPAC name is 8-fluoro-4,4-dimethyloctanoic acid.

Molecular Properties

Compound Name8-fluoro-4,4-dimethyloctanoic acid
PubChem CID9527
Molecular FormulaC10H19FO2
Molecular Weight190.26 g/mol
Exact Mass190.14
IUPAC Name8-fluoro-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCF)CCC(=O)O
InChIInChI=1S/C10H19FO2/c1-10(2,6-3-4-8-11)7-5-9(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKeyLLJMYCREEQNSLU-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 8-fluoro-4,4-dimethyloctanoic acid?
The IUPAC name of 8-fluoro-4,4-dimethyloctanoic acid (CID 9527) is 8-fluoro-4,4-dimethyloctanoic acid.
What is the SMILES notation for 8-fluoro-4,4-dimethyloctanoic acid?
The canonical SMILES for 8-fluoro-4,4-dimethyloctanoic acid is CC(C)(CCCCF)CCC(=O)O.
What is the InChIKey of 8-fluoro-4,4-dimethyloctanoic acid?
The InChIKey is LLJMYCREEQNSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2/c1-10(2,6-3-4-8-11)7-5-9(12)13/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 8-fluoro-4,4-dimethyloctanoic acid?
8-fluoro-4,4-dimethyloctanoic acid has a molecular weight of 190.26 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4,4-dimethyloctanoic acid is sourced from PubChem (CID 9527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).