3,3-dihydroxy-2-methylbutanoic acid

C5H10O4 — CID 90783779

IUPAC3,3-dihydroxy-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)(O)O
InChIInChI=1S/C5H10O4/c1-3(4(6)7)5(2,8)9/h3,8-9H,1-2H3,(H,6,7)
InChIKeyVXTMLLAYZATZIB-UHFFFAOYSA-N
MW134.13 g/mol
LogP-0.59
Rot. Bonds2

About 3,3-dihydroxy-2-methylbutanoic acid

3,3-dihydroxy-2-methylbutanoic acid (PubChem CID 90783779) has the molecular formula C5H10O4 and a molecular weight of 134.13 g/mol. Its IUPAC name is 3,3-dihydroxy-2-methylbutanoic acid.

Molecular Properties

Compound Name3,3-dihydroxy-2-methylbutanoic acid
PubChem CID90783779
Molecular FormulaC5H10O4
Molecular Weight134.13 g/mol
Exact Mass134.06
IUPAC Name3,3-dihydroxy-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)(O)O
InChIInChI=1S/C5H10O4/c1-3(4(6)7)5(2,8)9/h3,8-9H,1-2H3,(H,6,7)
InChIKeyVXTMLLAYZATZIB-UHFFFAOYSA-N
XLogP-0.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-2-methylbutanoic acid?
The IUPAC name of 3,3-dihydroxy-2-methylbutanoic acid (CID 90783779) is 3,3-dihydroxy-2-methylbutanoic acid.
What is the SMILES notation for 3,3-dihydroxy-2-methylbutanoic acid?
The canonical SMILES for 3,3-dihydroxy-2-methylbutanoic acid is CC(C(=O)O)C(C)(O)O.
What is the InChIKey of 3,3-dihydroxy-2-methylbutanoic acid?
The InChIKey is VXTMLLAYZATZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4/c1-3(4(6)7)5(2,8)9/h3,8-9H,1-2H3,(H,6,7).
What are the key properties of 3,3-dihydroxy-2-methylbutanoic acid?
3,3-dihydroxy-2-methylbutanoic acid has a molecular weight of 134.13 g/mol, XLogP of -0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-2-methylbutanoic acid is sourced from PubChem (CID 90783779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).