5-hydroxy-3-oxopentanal

C5H8O3 — CID 57283625

IUPAC5-hydroxy-3-oxopentanal
SMILESO=CCC(=O)CCO
InChIInChI=1S/C5H8O3/c6-3-1-5(8)2-4-7/h3,7H,1-2,4H2
InChIKeyZSJOVUGBPPFONP-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.47
Rot. Bonds4

About 5-hydroxy-3-oxopentanal

5-hydroxy-3-oxopentanal (PubChem CID 57283625) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 5-hydroxy-3-oxopentanal.

Molecular Properties

Compound Name5-hydroxy-3-oxopentanal
PubChem CID57283625
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name5-hydroxy-3-oxopentanal
SMILESO=CCC(=O)CCO
InChIInChI=1S/C5H8O3/c6-3-1-5(8)2-4-7/h3,7H,1-2,4H2
InChIKeyZSJOVUGBPPFONP-UHFFFAOYSA-N
XLogP-0.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-oxopentanal?
The IUPAC name of 5-hydroxy-3-oxopentanal (CID 57283625) is 5-hydroxy-3-oxopentanal.
What is the SMILES notation for 5-hydroxy-3-oxopentanal?
The canonical SMILES for 5-hydroxy-3-oxopentanal is O=CCC(=O)CCO.
What is the InChIKey of 5-hydroxy-3-oxopentanal?
The InChIKey is ZSJOVUGBPPFONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c6-3-1-5(8)2-4-7/h3,7H,1-2,4H2.
What are the key properties of 5-hydroxy-3-oxopentanal?
5-hydroxy-3-oxopentanal has a molecular weight of 116.12 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-oxopentanal is sourced from PubChem (CID 57283625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).