2-oxopentanedial

C5H6O3 — CID 22501478

IUPAC2-oxopentanedial
SMILESO=CCCC(=O)C=O
InChIInChI=1S/C5H6O3/c6-3-1-2-5(8)4-7/h3-4H,1-2H2
InChIKeyVUSMENNBCBGZQI-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.27
Rot. Bonds4

About 2-oxopentanedial

2-oxopentanedial (PubChem CID 22501478) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-oxopentanedial.

Molecular Properties

Compound Name2-oxopentanedial
PubChem CID22501478
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name2-oxopentanedial
SMILESO=CCCC(=O)C=O
InChIInChI=1S/C5H6O3/c6-3-1-2-5(8)4-7/h3-4H,1-2H2
InChIKeyVUSMENNBCBGZQI-UHFFFAOYSA-N
XLogP-0.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxopentanedial?
The IUPAC name of 2-oxopentanedial (CID 22501478) is 2-oxopentanedial.
What is the SMILES notation for 2-oxopentanedial?
The canonical SMILES for 2-oxopentanedial is O=CCCC(=O)C=O.
What is the InChIKey of 2-oxopentanedial?
The InChIKey is VUSMENNBCBGZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c6-3-1-2-5(8)4-7/h3-4H,1-2H2.
What are the key properties of 2-oxopentanedial?
2-oxopentanedial has a molecular weight of 114.10 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopentanedial is sourced from PubChem (CID 22501478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).