2-oxohexanedioic acid

C6H8O5 — CID 71

IUPAC2-oxohexanedioic acid
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)
InChIKeyFGSBNBBHOZHUBO-UHFFFAOYSA-N
MW160.12 g/mol
LogP-0.10
Rot. Bonds5

About 2-oxohexanedioic acid

2-oxohexanedioic acid (PubChem CID 71) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 2-oxohexanedioic acid.

Molecular Properties

Compound Name2-oxohexanedioic acid
PubChem CID71
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name2-oxohexanedioic acid
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)
InChIKeyFGSBNBBHOZHUBO-UHFFFAOYSA-N
XLogP-0.10
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Acetylbutyric acid
CID 18407
2-Oxohexanoic Acid
CID 159664
2-Oxoadipate(2-)
CID 23615192
2-Oxoheptanedioic acid
CID 86962
3,5-Dioxohexanoic acid
CID 5459844
2,6-Dioxoheptanedioic acid
CID 25203457
6-Hydroxy-2-oxohexanoic acid
CID 6326993
5,6-dioxoheptanoic Acid
CID 11829707
4,5-Dioxohexanoic acid
CID 14940518
5-Oxo-6-hydroxyhexanoic acid
CID 12066909
Diketoadipinsaure
CID 17934495
Succinyl-carboxylic acid
CID 19426270

Frequently Asked Questions

What is the IUPAC name of 2-oxohexanedioic acid?
The IUPAC name of 2-oxohexanedioic acid (CID 71) is 2-oxohexanedioic acid.
What is the SMILES notation for 2-oxohexanedioic acid?
The canonical SMILES for 2-oxohexanedioic acid is O=C(O)CCCC(=O)C(=O)O.
What is the InChIKey of 2-oxohexanedioic acid?
The InChIKey is FGSBNBBHOZHUBO-UHFFFAOYSA-N. 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).
What are the key properties of 2-oxohexanedioic acid?
2-oxohexanedioic acid has a molecular weight of 160.12 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohexanedioic acid is sourced from PubChem (CID 71), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).