2-fluoro-5-methoxy-3,5-dimethylhexanoic acid

C9H17FO3 — CID 81358923

IUPAC2-fluoro-5-methoxy-3,5-dimethylhexanoic acid
SMILESCOC(C)(C)CC(C)C(F)C(=O)O
InChIInChI=1S/C9H17FO3/c1-6(7(10)8(11)12)5-9(2,3)13-4/h6-7H,5H2,1-4H3,(H,11,12)
InChIKeyXGHXIJOHDAPKMP-UHFFFAOYSA-N
MW192.23 g/mol
LogP1.86
Rot. Bonds5

About 2-fluoro-5-methoxy-3,5-dimethylhexanoic acid

2-fluoro-5-methoxy-3,5-dimethylhexanoic acid (PubChem CID 81358923) has the molecular formula C9H17FO3 and a molecular weight of 192.23 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-3,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-fluoro-5-methoxy-3,5-dimethylhexanoic acid
PubChem CID81358923
Molecular FormulaC9H17FO3
Molecular Weight192.23 g/mol
Exact Mass192.12
IUPAC Name2-fluoro-5-methoxy-3,5-dimethylhexanoic acid
SMILESCOC(C)(C)CC(C)C(F)C(=O)O
InChIInChI=1S/C9H17FO3/c1-6(7(10)8(11)12)5-9(2,3)13-4/h6-7H,5H2,1-4H3,(H,11,12)
InChIKeyXGHXIJOHDAPKMP-UHFFFAOYSA-N
XLogP1.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-3,5-dimethylhexanoic acid?
The IUPAC name of 2-fluoro-5-methoxy-3,5-dimethylhexanoic acid (CID 81358923) is 2-fluoro-5-methoxy-3,5-dimethylhexanoic acid.
What is the SMILES notation for 2-fluoro-5-methoxy-3,5-dimethylhexanoic acid?
The canonical SMILES for 2-fluoro-5-methoxy-3,5-dimethylhexanoic acid is COC(C)(C)CC(C)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-5-methoxy-3,5-dimethylhexanoic acid?
The InChIKey is XGHXIJOHDAPKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO3/c1-6(7(10)8(11)12)5-9(2,3)13-4/h6-7H,5H2,1-4H3,(H,11,12).
What are the key properties of 2-fluoro-5-methoxy-3,5-dimethylhexanoic acid?
2-fluoro-5-methoxy-3,5-dimethylhexanoic acid has a molecular weight of 192.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-3,5-dimethylhexanoic acid is sourced from PubChem (CID 81358923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).