4,5-dioxohexanoic acid

C6H8O4 — CID 14940518

IUPAC4,5-dioxohexanoic acid
SMILESCC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C6H8O4/c1-4(7)5(8)2-3-6(9)10/h2-3H2,1H3,(H,9,10)
InChIKeyNMKMJASOQCHGAY-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.01
Rot. Bonds4

About 4,5-dioxohexanoic acid

4,5-dioxohexanoic acid (PubChem CID 14940518) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 4,5-dioxohexanoic acid.

Molecular Properties

Compound Name4,5-dioxohexanoic acid
PubChem CID14940518
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name4,5-dioxohexanoic acid
SMILESCC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C6H8O4/c1-4(7)5(8)2-3-6(9)10/h2-3H2,1H3,(H,9,10)
InChIKeyNMKMJASOQCHGAY-UHFFFAOYSA-N
XLogP0.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.01
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 4,5-dioxohexanoic acid?
The IUPAC name of 4,5-dioxohexanoic acid (CID 14940518) is 4,5-dioxohexanoic acid.
What is the SMILES notation for 4,5-dioxohexanoic acid?
The canonical SMILES for 4,5-dioxohexanoic acid is CC(=O)C(=O)CCC(=O)O.
What is the InChIKey of 4,5-dioxohexanoic acid?
The InChIKey is NMKMJASOQCHGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-4(7)5(8)2-3-6(9)10/h2-3H2,1H3,(H,9,10).
What are the key properties of 4,5-dioxohexanoic acid?
4,5-dioxohexanoic acid has a molecular weight of 144.13 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioxohexanoic acid is sourced from PubChem (CID 14940518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).