2,2-dihydroxyhexane-3,4-dione

C6H10O4 — CID 163366261

IUPAC2,2-dihydroxyhexane-3,4-dione
SMILESCCC(=O)C(=O)C(C)(O)O
InChIInChI=1S/C6H10O4/c1-3-4(7)5(8)6(2,9)10/h9-10H,3H2,1-2H3
InChIKeyNXRHUVWPJUFXKQ-UHFFFAOYSA-N
MW146.14 g/mol
LogP-0.76
Rot. Bonds3

About 2,2-dihydroxyhexane-3,4-dione

2,2-dihydroxyhexane-3,4-dione (PubChem CID 163366261) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 2,2-dihydroxyhexane-3,4-dione.

Molecular Properties

Compound Name2,2-dihydroxyhexane-3,4-dione
PubChem CID163366261
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name2,2-dihydroxyhexane-3,4-dione
SMILESCCC(=O)C(=O)C(C)(O)O
InChIInChI=1S/C6H10O4/c1-3-4(7)5(8)6(2,9)10/h9-10H,3H2,1-2H3
InChIKeyNXRHUVWPJUFXKQ-UHFFFAOYSA-N
XLogP-0.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-dihydroxyhexane-3,4-dione?
The IUPAC name of 2,2-dihydroxyhexane-3,4-dione (CID 163366261) is 2,2-dihydroxyhexane-3,4-dione.
What is the SMILES notation for 2,2-dihydroxyhexane-3,4-dione?
The canonical SMILES for 2,2-dihydroxyhexane-3,4-dione is CCC(=O)C(=O)C(C)(O)O.
What is the InChIKey of 2,2-dihydroxyhexane-3,4-dione?
The InChIKey is NXRHUVWPJUFXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-3-4(7)5(8)6(2,9)10/h9-10H,3H2,1-2H3.
What are the key properties of 2,2-dihydroxyhexane-3,4-dione?
2,2-dihydroxyhexane-3,4-dione has a molecular weight of 146.14 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyhexane-3,4-dione is sourced from PubChem (CID 163366261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).