2-oxohexanedioate

C6H6O5-2 — CID 23615192

IUPAC2-oxohexanedioate
SMILESO=C([O-])CCCC(=O)C(=O)[O-]
InChIInChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2
InChIKeyFGSBNBBHOZHUBO-UHFFFAOYSA-L
MW158.11 g/mol
LogP-2.77
Rot. Bonds5

About 2-oxohexanedioate

2-oxohexanedioate (PubChem CID 23615192) has the molecular formula C6H6O5-2 and a molecular weight of 158.11 g/mol. Its IUPAC name is 2-oxohexanedioate.

Molecular Properties

Compound Name2-oxohexanedioate
PubChem CID23615192
Molecular FormulaC6H6O5-2
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Name2-oxohexanedioate
SMILESO=C([O-])CCCC(=O)C(=O)[O-]
InChIInChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2
InChIKeyFGSBNBBHOZHUBO-UHFFFAOYSA-L
XLogP-2.77
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-2.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxohexanedioate?
The IUPAC name of 2-oxohexanedioate (CID 23615192) is 2-oxohexanedioate.
What is the SMILES notation for 2-oxohexanedioate?
The canonical SMILES for 2-oxohexanedioate is O=C([O-])CCCC(=O)C(=O)[O-].
What is the InChIKey of 2-oxohexanedioate?
The InChIKey is FGSBNBBHOZHUBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2.
What are the key properties of 2-oxohexanedioate?
2-oxohexanedioate has a molecular weight of 158.11 g/mol, XLogP of -2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohexanedioate is sourced from PubChem (CID 23615192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).