5-hydroxypentane-2,3-dione

C5H8O3 — CID 10975460

IUPAC5-hydroxypentane-2,3-dione
SMILESCC(=O)C(=O)CCO
InChIInChI=1S/C5H8O3/c1-4(7)5(8)2-3-6/h6H,2-3H2,1H3
InChIKeyLKLKMCUVBQDYFU-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.47
Rot. Bonds3

About 5-hydroxypentane-2,3-dione

5-hydroxypentane-2,3-dione (PubChem CID 10975460) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 5-hydroxypentane-2,3-dione.

Molecular Properties

Compound Name5-hydroxypentane-2,3-dione
PubChem CID10975460
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name5-hydroxypentane-2,3-dione
SMILESCC(=O)C(=O)CCO
InChIInChI=1S/C5H8O3/c1-4(7)5(8)2-3-6/h6H,2-3H2,1H3
InChIKeyLKLKMCUVBQDYFU-UHFFFAOYSA-N
XLogP-0.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentane-2,3-dione?
The IUPAC name of 5-hydroxypentane-2,3-dione (CID 10975460) is 5-hydroxypentane-2,3-dione.
What is the SMILES notation for 5-hydroxypentane-2,3-dione?
The canonical SMILES for 5-hydroxypentane-2,3-dione is CC(=O)C(=O)CCO.
What is the InChIKey of 5-hydroxypentane-2,3-dione?
The InChIKey is LKLKMCUVBQDYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(7)5(8)2-3-6/h6H,2-3H2,1H3.
What are the key properties of 5-hydroxypentane-2,3-dione?
5-hydroxypentane-2,3-dione has a molecular weight of 116.12 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentane-2,3-dione is sourced from PubChem (CID 10975460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).