3-hydroxy-3-methylpentanoic acid

C6H12O3 — CID 538288

IUPAC3-hydroxy-3-methylpentanoic acid
SMILESCCC(C)(O)CC(=O)O
InChIInChI=1S/C6H12O3/c1-3-6(2,9)4-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
InChIKeyKEGHVPSZIWXTPY-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.62
Rot. Bonds3

About 3-hydroxy-3-methylpentanoic acid

3-hydroxy-3-methylpentanoic acid (PubChem CID 538288) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-hydroxy-3-methylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methylpentanoic acid
PubChem CID538288
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-hydroxy-3-methylpentanoic acid
SMILESCCC(C)(O)CC(=O)O
InChIInChI=1S/C6H12O3/c1-3-6(2,9)4-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
InChIKeyKEGHVPSZIWXTPY-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methylpentanoic acid?
The IUPAC name of 3-hydroxy-3-methylpentanoic acid (CID 538288) is 3-hydroxy-3-methylpentanoic acid.
What is the SMILES notation for 3-hydroxy-3-methylpentanoic acid?
The canonical SMILES for 3-hydroxy-3-methylpentanoic acid is CCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methylpentanoic acid?
The InChIKey is KEGHVPSZIWXTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-3-6(2,9)4-5(7)8/h9H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 3-hydroxy-3-methylpentanoic acid?
3-hydroxy-3-methylpentanoic acid has a molecular weight of 132.16 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylpentanoic acid is sourced from PubChem (CID 538288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).