3-hydroxy-4-methylpentanoic acid

C6H12O3 — CID 12643869

IUPAC3-hydroxy-4-methylpentanoic acid
SMILESCC(C)C(O)CC(=O)O
InChIInChI=1S/C6H12O3/c1-4(2)5(7)3-6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
InChIKeyBOAHYOWLXYZJSN-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.48
Rot. Bonds3

About 3-hydroxy-4-methylpentanoic acid

3-hydroxy-4-methylpentanoic acid (PubChem CID 12643869) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-hydroxy-4-methylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-methylpentanoic acid
PubChem CID12643869
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-hydroxy-4-methylpentanoic acid
SMILESCC(C)C(O)CC(=O)O
InChIInChI=1S/C6H12O3/c1-4(2)5(7)3-6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
InChIKeyBOAHYOWLXYZJSN-UHFFFAOYSA-N
XLogP0.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methylpentanoic acid?
The IUPAC name of 3-hydroxy-4-methylpentanoic acid (CID 12643869) is 3-hydroxy-4-methylpentanoic acid.
What is the SMILES notation for 3-hydroxy-4-methylpentanoic acid?
The canonical SMILES for 3-hydroxy-4-methylpentanoic acid is CC(C)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-methylpentanoic acid?
The InChIKey is BOAHYOWLXYZJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-4(2)5(7)3-6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9).
What are the key properties of 3-hydroxy-4-methylpentanoic acid?
3-hydroxy-4-methylpentanoic acid has a molecular weight of 132.16 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylpentanoic acid is sourced from PubChem (CID 12643869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).