4-fluoro-5-methylhexanoic acid

C7H13FO2 — CID 83855194

IUPAC4-fluoro-5-methylhexanoic acid
SMILESCC(C)C(F)CCC(=O)O
InChIInChI=1S/C7H13FO2/c1-5(2)6(8)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyZSWHTBQOEUPCSO-UHFFFAOYSA-N
MW148.18 g/mol
LogP1.85
Rot. Bonds4

About 4-fluoro-5-methylhexanoic acid

4-fluoro-5-methylhexanoic acid (PubChem CID 83855194) has the molecular formula C7H13FO2 and a molecular weight of 148.18 g/mol. Its IUPAC name is 4-fluoro-5-methylhexanoic acid.

Molecular Properties

Compound Name4-fluoro-5-methylhexanoic acid
PubChem CID83855194
Molecular FormulaC7H13FO2
Molecular Weight148.18 g/mol
Exact Mass148.09
IUPAC Name4-fluoro-5-methylhexanoic acid
SMILESCC(C)C(F)CCC(=O)O
InChIInChI=1S/C7H13FO2/c1-5(2)6(8)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyZSWHTBQOEUPCSO-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
4-amino-5-fluorohexanoic acid
CID 78098113
3-methylhexanedioic acid;dihydrobromide
CID 172737269
magnesium;hydride;4-methylpentanoic acid
CID 174689724
4-amino-4-fluorobutanoic acid
CID 20508342
butanedioic acid;fluoroform
CID 159416748
4-(2,2-difluoroethylamino)pentanoic acid
CID 115405874
4-formyl-5-methylhexanoic acid
CID 141229887
4,5,5-trifluorohexanoic acid
CID 174703324
4-aminopentanoic acid;ethane
CID 143436801
(4S)-4-hydroxyhexanoic acid
CID 14057564
3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid
CID 21330193

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methylhexanoic acid?
The IUPAC name of 4-fluoro-5-methylhexanoic acid (CID 83855194) is 4-fluoro-5-methylhexanoic acid.
What is the SMILES notation for 4-fluoro-5-methylhexanoic acid?
The canonical SMILES for 4-fluoro-5-methylhexanoic acid is CC(C)C(F)CCC(=O)O.
What is the InChIKey of 4-fluoro-5-methylhexanoic acid?
The InChIKey is ZSWHTBQOEUPCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO2/c1-5(2)6(8)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-fluoro-5-methylhexanoic acid?
4-fluoro-5-methylhexanoic acid has a molecular weight of 148.18 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methylhexanoic acid is sourced from PubChem (CID 83855194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).