2,4-dioxoheptanoic acid

C7H10O4 — CID 23169167

IUPAC2,4-dioxoheptanoic acid
SMILESCCCC(=O)CC(=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-5(8)4-6(9)7(10)11/h2-4H2,1H3,(H,10,11)
InChIKeyHCKUOPXBZCRCKN-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.40
Rot. Bonds5

About 2,4-dioxoheptanoic acid

2,4-dioxoheptanoic acid (PubChem CID 23169167) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2,4-dioxoheptanoic acid.

Molecular Properties

Compound Name2,4-dioxoheptanoic acid
PubChem CID23169167
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2,4-dioxoheptanoic acid
SMILESCCCC(=O)CC(=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-5(8)4-6(9)7(10)11/h2-4H2,1H3,(H,10,11)
InChIKeyHCKUOPXBZCRCKN-UHFFFAOYSA-N
XLogP0.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxodecanoic acid
CID 21475711
2,4-dioxoheptanedioic acid
CID 54260347
bis(3-oxohexanoic acid);silane
CID 175228530
2-oxopentanoic acid;dihydrochloride
CID 143025577
tris(3-oxohexanoate);ruthenium(3+)
CID 159943529
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
2,4,8-trioxononanoic acid
CID 89306169
heptane-2,4-dione;palladium(2+)
CID 21417766
bis(heptane-2,4-dione);platinum
CID 158167242
5-hydroxy-2,4-dioxopentanoic acid
CID 6326997
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
CID 175760941
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxoheptanoic acid?
The IUPAC name of 2,4-dioxoheptanoic acid (CID 23169167) is 2,4-dioxoheptanoic acid.
What is the SMILES notation for 2,4-dioxoheptanoic acid?
The canonical SMILES for 2,4-dioxoheptanoic acid is CCCC(=O)CC(=O)C(=O)O.
What is the InChIKey of 2,4-dioxoheptanoic acid?
The InChIKey is HCKUOPXBZCRCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-3-5(8)4-6(9)7(10)11/h2-4H2,1H3,(H,10,11).
What are the key properties of 2,4-dioxoheptanoic acid?
2,4-dioxoheptanoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxoheptanoic acid is sourced from PubChem (CID 23169167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).