3-oxohexanoate

C6H9O3- — CID 11966264

IUPAC3-oxohexanoate
SMILESCCCC(=O)CC(=O)[O-]
InChIInChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1
InChIKeyBDCLDNALSPBWPQ-UHFFFAOYSA-M
MW129.13 g/mol
LogP-0.50
Rot. Bonds4

About 3-oxohexanoate

3-oxohexanoate (PubChem CID 11966264) has the molecular formula C6H9O3- and a molecular weight of 129.13 g/mol. Its IUPAC name is 3-oxohexanoate.

Molecular Properties

Compound Name3-oxohexanoate
PubChem CID11966264
Molecular FormulaC6H9O3-
Molecular Weight129.13 g/mol
Exact Mass129.06
IUPAC Name3-oxohexanoate
SMILESCCCC(=O)CC(=O)[O-]
InChIInChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1
InChIKeyBDCLDNALSPBWPQ-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxohexanoate?
The IUPAC name of 3-oxohexanoate (CID 11966264) is 3-oxohexanoate.
What is the SMILES notation for 3-oxohexanoate?
The canonical SMILES for 3-oxohexanoate is CCCC(=O)CC(=O)[O-].
What is the InChIKey of 3-oxohexanoate?
The InChIKey is BDCLDNALSPBWPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1.
What are the key properties of 3-oxohexanoate?
3-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 3-oxohexanoate is sourced from PubChem (CID 11966264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).