2,2-dihydroxyhexan-3-one

C6H12O3 — CID 86756686

IUPAC2,2-dihydroxyhexan-3-one
SMILESCCCC(=O)C(C)(O)O
InChIInChI=1S/C6H12O3/c1-3-4-5(7)6(2,8)9/h8-9H,3-4H2,1-2H3
InChIKeyXLGIIESZTMTMCL-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.06
Rot. Bonds3

About 2,2-dihydroxyhexan-3-one

2,2-dihydroxyhexan-3-one (PubChem CID 86756686) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 2,2-dihydroxyhexan-3-one.

Molecular Properties

Compound Name2,2-dihydroxyhexan-3-one
PubChem CID86756686
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name2,2-dihydroxyhexan-3-one
SMILESCCCC(=O)C(C)(O)O
InChIInChI=1S/C6H12O3/c1-3-4-5(7)6(2,8)9/h8-9H,3-4H2,1-2H3
InChIKeyXLGIIESZTMTMCL-UHFFFAOYSA-N
XLogP0.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.06
H-Bond Donors ≤ 52
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 2,2-dihydroxyhexan-3-one?
The IUPAC name of 2,2-dihydroxyhexan-3-one (CID 86756686) is 2,2-dihydroxyhexan-3-one.
What is the SMILES notation for 2,2-dihydroxyhexan-3-one?
The canonical SMILES for 2,2-dihydroxyhexan-3-one is CCCC(=O)C(C)(O)O.
What is the InChIKey of 2,2-dihydroxyhexan-3-one?
The InChIKey is XLGIIESZTMTMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-3-4-5(7)6(2,8)9/h8-9H,3-4H2,1-2H3.
What are the key properties of 2,2-dihydroxyhexan-3-one?
2,2-dihydroxyhexan-3-one has a molecular weight of 132.16 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyhexan-3-one is sourced from PubChem (CID 86756686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).