3-fluoro-3-pentyloctanoic acid

C13H25FO2 — CID 177137952

IUPAC3-fluoro-3-pentyloctanoic acid
SMILESCCCCCC(F)(CCCCC)CC(=O)O
InChIInChI=1S/C13H25FO2/c1-3-5-7-9-13(14,11-12(15)16)10-8-6-4-2/h3-11H2,1-2H3,(H,15,16)
InChIKeyYOLXWDWTQCXIKM-UHFFFAOYSA-N
MW232.34 g/mol
LogP4.33
Rot. Bonds10

About 3-fluoro-3-pentyloctanoic acid

3-fluoro-3-pentyloctanoic acid (PubChem CID 177137952) has the molecular formula C13H25FO2 and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-fluoro-3-pentyloctanoic acid.

Molecular Properties

Compound Name3-fluoro-3-pentyloctanoic acid
PubChem CID177137952
Molecular FormulaC13H25FO2
Molecular Weight232.34 g/mol
Exact Mass232.18
IUPAC Name3-fluoro-3-pentyloctanoic acid
SMILESCCCCCC(F)(CCCCC)CC(=O)O
InChIInChI=1S/C13H25FO2/c1-3-5-7-9-13(14,11-12(15)16)10-8-6-4-2/h3-11H2,1-2H3,(H,15,16)
InChIKeyYOLXWDWTQCXIKM-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 54.33
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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Related Compounds

3,3-dihydroxyoctanoic acid
CID 142784803
3,3-dimethyloctanoic acid
CID 20501381
3,3-di(tridecyl)pentanedioic acid
CID 141126442
2,2-difluoroheptanoic acid
CID 14928309
3,3-dimethylnonanoic acid
CID 5282685
6-butyl-6-fluoroundecane
CID 11424735
2,2-di(pentadecyl)butanedioic acid
CID 88541002
3-tert-butyl-3-hydroxydecanoic acid
CID 154176683
2,2-dioctylbutanedioic acid;sulfane
CID 174869695
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
3-methyl-3-(methylamino)octanoic acid
CID 80558530

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-pentyloctanoic acid?
The IUPAC name of 3-fluoro-3-pentyloctanoic acid (CID 177137952) is 3-fluoro-3-pentyloctanoic acid.
What is the SMILES notation for 3-fluoro-3-pentyloctanoic acid?
The canonical SMILES for 3-fluoro-3-pentyloctanoic acid is CCCCCC(F)(CCCCC)CC(=O)O.
What is the InChIKey of 3-fluoro-3-pentyloctanoic acid?
The InChIKey is YOLXWDWTQCXIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2/c1-3-5-7-9-13(14,11-12(15)16)10-8-6-4-2/h3-11H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-3-pentyloctanoic acid?
3-fluoro-3-pentyloctanoic acid has a molecular weight of 232.34 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-pentyloctanoic acid is sourced from PubChem (CID 177137952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).