3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid

C6H12O4 — CID 175015418

IUPAC3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid
SMILESCC(C)(O)C(CO)C(=O)O
InChIInChI=1S/C6H12O4/c1-6(2,10)4(3-7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
InChIKeyKCQHRKNMROBFFB-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.55
Rot. Bonds3

About 3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid

3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid (PubChem CID 175015418) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid
PubChem CID175015418
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid
SMILESCC(C)(O)C(CO)C(=O)O
InChIInChI=1S/C6H12O4/c1-6(2,10)4(3-7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
InChIKeyKCQHRKNMROBFFB-UHFFFAOYSA-N
XLogP-0.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid (CID 175015418) is 3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid is CC(C)(O)C(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid?
The InChIKey is KCQHRKNMROBFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-6(2,10)4(3-7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9).
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid?
3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid has a molecular weight of 148.16 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid is sourced from PubChem (CID 175015418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).