5-acetamido-4-oxohexanoic acid

C8H13NO4 — CID 75310435

IUPAC5-acetamido-4-oxohexanoic acid
SMILESCC(=O)NC(C)C(=O)CCC(=O)O
InChIInChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)
InChIKeyQSRUAKBTZTXXLM-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.06
Rot. Bonds5

About 5-acetamido-4-oxohexanoic acid

5-acetamido-4-oxohexanoic acid (PubChem CID 75310435) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 5-acetamido-4-oxohexanoic acid.

Molecular Properties

Compound Name5-acetamido-4-oxohexanoic acid
PubChem CID75310435
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name5-acetamido-4-oxohexanoic acid
SMILESCC(=O)NC(C)C(=O)CCC(=O)O
InChIInChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)
InChIKeyQSRUAKBTZTXXLM-UHFFFAOYSA-N
XLogP-0.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-oxohexanoic acid?
The IUPAC name of 5-acetamido-4-oxohexanoic acid (CID 75310435) is 5-acetamido-4-oxohexanoic acid.
What is the SMILES notation for 5-acetamido-4-oxohexanoic acid?
The canonical SMILES for 5-acetamido-4-oxohexanoic acid is CC(=O)NC(C)C(=O)CCC(=O)O.
What is the InChIKey of 5-acetamido-4-oxohexanoic acid?
The InChIKey is QSRUAKBTZTXXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13).
What are the key properties of 5-acetamido-4-oxohexanoic acid?
5-acetamido-4-oxohexanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-oxohexanoic acid is sourced from PubChem (CID 75310435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).