2,5-dioxoheptanoic acid

C7H10O4 — CID 18004594

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

About 2,5-dioxoheptanoic acid

2,5-dioxoheptanoic acid (PubChem CID 18004594) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2,5-dioxoheptanoic acid.

Molecular Properties

Compound Name2,5-dioxoheptanoic acid
PubChem CID18004594
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2,5-dioxoheptanoic acid
SMILESCCC(=O)CCC(=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-5(8)3-4-6(9)7(10)11/h2-4H2,1H3,(H,10,11)
InChIKeyQYYSGDCFMBDWNW-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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
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2-oxobutanoic acid;hydrate
CID 87187128
4,7-dioxononanoic acid
CID 131853038
sodium 4-oxohexanoate
CID 23690884
hydrogen peroxide;pentan-3-one
CID 18361632
2-oxopentanoic acid;dihydrochloride
CID 143025577
butanedioic acid;2-oxopentanedioic acid
CID 87572846
formic acid;2-oxobutanoic acid
CID 121364705
acetaldehyde;2-oxobutanoic acid
CID 157461370
CID 87242342
CID 87242342
lanthanum;2-oxopentanedioic acid
CID 174979483

Frequently Asked Questions

What is the IUPAC name of 2,5-dioxoheptanoic acid?
The IUPAC name of 2,5-dioxoheptanoic acid (CID 18004594) is 2,5-dioxoheptanoic acid.
What is the SMILES notation for 2,5-dioxoheptanoic acid?
The canonical SMILES for 2,5-dioxoheptanoic acid is CCC(=O)CCC(=O)C(=O)O.
What is the InChIKey of 2,5-dioxoheptanoic acid?
The InChIKey is QYYSGDCFMBDWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-5(8)3-4-6(9)7(10)11/h2-4H2,1H3,(H,10,11).
What are the key properties of 2,5-dioxoheptanoic acid?
2,5-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 2,5-dioxoheptanoic acid is sourced from PubChem (CID 18004594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).