methyl 4-acetamido-4-acetyl-5-oxohexanoate

C11H17NO5 — CID 121224147

IUPACmethyl 4-acetamido-4-acetyl-5-oxohexanoate
SMILESCOC(=O)CCC(NC(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C11H17NO5/c1-7(13)11(8(2)14,12-9(3)15)6-5-10(16)17-4/h5-6H2,1-4H3,(H,12,15)
InChIKeyZOIAYHYUZMKNMZ-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.01
Rot. Bonds6

About methyl 4-acetamido-4-acetyl-5-oxohexanoate

methyl 4-acetamido-4-acetyl-5-oxohexanoate (PubChem CID 121224147) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-acetamido-4-acetyl-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 4-acetamido-4-acetyl-5-oxohexanoate
PubChem CID121224147
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namemethyl 4-acetamido-4-acetyl-5-oxohexanoate
SMILESCOC(=O)CCC(NC(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C11H17NO5/c1-7(13)11(8(2)14,12-9(3)15)6-5-10(16)17-4/h5-6H2,1-4H3,(H,12,15)
InChIKeyZOIAYHYUZMKNMZ-UHFFFAOYSA-N
XLogP-0.01
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-acetamido-4-acetyl-5-oxohexanoate?
The IUPAC name of methyl 4-acetamido-4-acetyl-5-oxohexanoate (CID 121224147) is methyl 4-acetamido-4-acetyl-5-oxohexanoate.
What is the SMILES notation for methyl 4-acetamido-4-acetyl-5-oxohexanoate?
The canonical SMILES for methyl 4-acetamido-4-acetyl-5-oxohexanoate is COC(=O)CCC(NC(C)=O)(C(C)=O)C(C)=O.
What is the InChIKey of methyl 4-acetamido-4-acetyl-5-oxohexanoate?
The InChIKey is ZOIAYHYUZMKNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-7(13)11(8(2)14,12-9(3)15)6-5-10(16)17-4/h5-6H2,1-4H3,(H,12,15).
What are the key properties of methyl 4-acetamido-4-acetyl-5-oxohexanoate?
methyl 4-acetamido-4-acetyl-5-oxohexanoate has a molecular weight of 243.26 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-4-acetyl-5-oxohexanoate is sourced from PubChem (CID 121224147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).