3-(hydroxymethyl)-5-oxopentanoic acid

C6H10O4 — CID 91377940

IUPAC3-(hydroxymethyl)-5-oxopentanoic acid
SMILESO=CCC(CO)CC(=O)O
InChIInChI=1S/C6H10O4/c7-2-1-5(4-8)3-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)
InChIKeyRAZMGTPZOWFVRS-UHFFFAOYSA-N
MW146.14 g/mol
LogP-0.34
Rot. Bonds5

About 3-(hydroxymethyl)-5-oxopentanoic acid

3-(hydroxymethyl)-5-oxopentanoic acid (PubChem CID 91377940) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-oxopentanoic acid
PubChem CID91377940
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name3-(hydroxymethyl)-5-oxopentanoic acid
SMILESO=CCC(CO)CC(=O)O
InChIInChI=1S/C6H10O4/c7-2-1-5(4-8)3-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)
InChIKeyRAZMGTPZOWFVRS-UHFFFAOYSA-N
XLogP-0.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-oxopentanoic acid?
The IUPAC name of 3-(hydroxymethyl)-5-oxopentanoic acid (CID 91377940) is 3-(hydroxymethyl)-5-oxopentanoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-5-oxopentanoic acid?
The canonical SMILES for 3-(hydroxymethyl)-5-oxopentanoic acid is O=CCC(CO)CC(=O)O.
What is the InChIKey of 3-(hydroxymethyl)-5-oxopentanoic acid?
The InChIKey is RAZMGTPZOWFVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c7-2-1-5(4-8)3-6(9)10/h2,5,8H,1,3-4H2,(H,9,10).
What are the key properties of 3-(hydroxymethyl)-5-oxopentanoic acid?
3-(hydroxymethyl)-5-oxopentanoic acid has a molecular weight of 146.14 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-oxopentanoic acid is sourced from PubChem (CID 91377940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).