6-acetamido-2-oxohexanoate

C8H12NO4- — CID 21126193

IUPAC6-acetamido-2-oxohexanoate
SMILESCC(=O)NCCCCC(=O)C(=O)[O-]
InChIInChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1
InChIKeyNGCXIFFZXAZRAF-UHFFFAOYSA-M
MW186.19 g/mol
LogP-1.39
Rot. Bonds6

About 6-acetamido-2-oxohexanoate

6-acetamido-2-oxohexanoate (PubChem CID 21126193) has the molecular formula C8H12NO4- and a molecular weight of 186.19 g/mol. Its IUPAC name is 6-acetamido-2-oxohexanoate.

Molecular Properties

Compound Name6-acetamido-2-oxohexanoate
PubChem CID21126193
Molecular FormulaC8H12NO4-
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name6-acetamido-2-oxohexanoate
SMILESCC(=O)NCCCCC(=O)C(=O)[O-]
InChIInChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1
InChIKeyNGCXIFFZXAZRAF-UHFFFAOYSA-M
XLogP-1.39
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-2-oxohexanoate?
The IUPAC name of 6-acetamido-2-oxohexanoate (CID 21126193) is 6-acetamido-2-oxohexanoate.
What is the SMILES notation for 6-acetamido-2-oxohexanoate?
The canonical SMILES for 6-acetamido-2-oxohexanoate is CC(=O)NCCCCC(=O)C(=O)[O-].
What is the InChIKey of 6-acetamido-2-oxohexanoate?
The InChIKey is NGCXIFFZXAZRAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1.
What are the key properties of 6-acetamido-2-oxohexanoate?
6-acetamido-2-oxohexanoate has a molecular weight of 186.19 g/mol, XLogP of -1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-2-oxohexanoate is sourced from PubChem (CID 21126193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).