5,6-dioxoheptanoic acid

C7H10O4 — CID 11829707

IUPAC5,6-dioxoheptanoic acid
SMILESCC(=O)C(=O)CCCC(=O)O
InChIInChI=1S/C7H10O4/c1-5(8)6(9)3-2-4-7(10)11/h2-4H2,1H3,(H,10,11)
InChIKeyUKPVDCPFUWJTQY-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.40
Rot. Bonds5

About 5,6-dioxoheptanoic acid

5,6-dioxoheptanoic acid (PubChem CID 11829707) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 5,6-dioxoheptanoic acid.

Molecular Properties

Compound Name5,6-dioxoheptanoic acid
PubChem CID11829707
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name5,6-dioxoheptanoic acid
SMILESCC(=O)C(=O)CCCC(=O)O
InChIInChI=1S/C7H10O4/c1-5(8)6(9)3-2-4-7(10)11/h2-4H2,1H3,(H,10,11)
InChIKeyUKPVDCPFUWJTQY-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': '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 5,6-dioxoheptanoic acid?
The IUPAC name of 5,6-dioxoheptanoic acid (CID 11829707) is 5,6-dioxoheptanoic acid.
What is the SMILES notation for 5,6-dioxoheptanoic acid?
The canonical SMILES for 5,6-dioxoheptanoic acid is CC(=O)C(=O)CCCC(=O)O.
What is the InChIKey of 5,6-dioxoheptanoic acid?
The InChIKey is UKPVDCPFUWJTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(8)6(9)3-2-4-7(10)11/h2-4H2,1H3,(H,10,11).
What are the key properties of 5,6-dioxoheptanoic acid?
5,6-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 5,6-dioxoheptanoic acid is sourced from PubChem (CID 11829707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).