2,6-dioxoheptanedioic acid

C7H8O6 — CID 25203457

IUPAC2,6-dioxoheptanedioic acid
SMILESO=C(O)C(=O)CCCC(=O)C(=O)O
InChIInChI=1S/C7H8O6/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13)
InChIKeyDYOMGPBEPIHZAA-UHFFFAOYSA-N
MW188.13 g/mol
LogP-0.54
Rot. Bonds6

About 2,6-dioxoheptanedioic acid

2,6-dioxoheptanedioic acid (PubChem CID 25203457) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 2,6-dioxoheptanedioic acid.

Molecular Properties

Compound Name2,6-dioxoheptanedioic acid
PubChem CID25203457
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name2,6-dioxoheptanedioic acid
SMILESO=C(O)C(=O)CCCC(=O)C(=O)O
InChIInChI=1S/C7H8O6/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13)
InChIKeyDYOMGPBEPIHZAA-UHFFFAOYSA-N
XLogP-0.54
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxoheptanedioic acid?
The IUPAC name of 2,6-dioxoheptanedioic acid (CID 25203457) is 2,6-dioxoheptanedioic acid.
What is the SMILES notation for 2,6-dioxoheptanedioic acid?
The canonical SMILES for 2,6-dioxoheptanedioic acid is O=C(O)C(=O)CCCC(=O)C(=O)O.
What is the InChIKey of 2,6-dioxoheptanedioic acid?
The InChIKey is DYOMGPBEPIHZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13).
What are the key properties of 2,6-dioxoheptanedioic acid?
2,6-dioxoheptanedioic acid has a molecular weight of 188.13 g/mol, XLogP of -0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxoheptanedioic acid is sourced from PubChem (CID 25203457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).