2-oxohexanoate

C6H9O3- — CID 6419709

IUPAC2-oxohexanoate
SMILESCCCCC(=O)C(=O)[O-]
InChIInChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1
InChIKeyXNIHZNNZJHYHLC-UHFFFAOYSA-M
MW129.13 g/mol
LogP-0.50
Rot. Bonds4

About 2-oxohexanoate

2-oxohexanoate (PubChem CID 6419709) has the molecular formula C6H9O3- and a molecular weight of 129.13 g/mol. Its IUPAC name is 2-oxohexanoate.

Molecular Properties

Compound Name2-oxohexanoate
PubChem CID6419709
Molecular FormulaC6H9O3-
Molecular Weight129.13 g/mol
Exact Mass129.06
IUPAC Name2-oxohexanoate
SMILESCCCCC(=O)C(=O)[O-]
InChIInChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1
InChIKeyXNIHZNNZJHYHLC-UHFFFAOYSA-M
XLogP-0.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.13
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxohexanoate?
The IUPAC name of 2-oxohexanoate (CID 6419709) is 2-oxohexanoate.
What is the SMILES notation for 2-oxohexanoate?
The canonical SMILES for 2-oxohexanoate is CCCCC(=O)C(=O)[O-].
What is the InChIKey of 2-oxohexanoate?
The InChIKey is XNIHZNNZJHYHLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1.
What are the key properties of 2-oxohexanoate?
2-oxohexanoate has a molecular weight of 129.13 g/mol, XLogP of -0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohexanoate is sourced from PubChem (CID 6419709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).