3-hydroxy-4-methylhexanoic acid

C7H14O3 — CID 22471996

IUPAC3-hydroxy-4-methylhexanoic acid
SMILESCCC(C)C(O)CC(=O)O
InChIInChI=1S/C7H14O3/c1-3-5(2)6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyBFBQYHBRGKIUEG-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.87
Rot. Bonds4

About 3-hydroxy-4-methylhexanoic acid

3-hydroxy-4-methylhexanoic acid (PubChem CID 22471996) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-hydroxy-4-methylhexanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-methylhexanoic acid
PubChem CID22471996
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name3-hydroxy-4-methylhexanoic acid
SMILESCCC(C)C(O)CC(=O)O
InChIInChI=1S/C7H14O3/c1-3-5(2)6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyBFBQYHBRGKIUEG-UHFFFAOYSA-N
XLogP0.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methylhexanoic acid?
The IUPAC name of 3-hydroxy-4-methylhexanoic acid (CID 22471996) is 3-hydroxy-4-methylhexanoic acid.
What is the SMILES notation for 3-hydroxy-4-methylhexanoic acid?
The canonical SMILES for 3-hydroxy-4-methylhexanoic acid is CCC(C)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-methylhexanoic acid?
The InChIKey is BFBQYHBRGKIUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-5(2)6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-hydroxy-4-methylhexanoic acid?
3-hydroxy-4-methylhexanoic acid has a molecular weight of 146.19 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylhexanoic acid is sourced from PubChem (CID 22471996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).