5,5-dimethyl-2,4-dioxohexanamide

C8H13NO3 — CID 15893330

IUPAC5,5-dimethyl-2,4-dioxohexanamide
SMILESCC(C)(C)C(=O)CC(=O)C(N)=O
InChIInChI=1S/C8H13NO3/c1-8(2,3)6(11)4-5(10)7(9)12/h4H2,1-3H3,(H2,9,12)
InChIKeyZXAISJLUGSVVIA-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.05
Rot. Bonds3

About 5,5-dimethyl-2,4-dioxohexanamide

5,5-dimethyl-2,4-dioxohexanamide (PubChem CID 15893330) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5,5-dimethyl-2,4-dioxohexanamide.

Molecular Properties

Compound Name5,5-dimethyl-2,4-dioxohexanamide
PubChem CID15893330
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name5,5-dimethyl-2,4-dioxohexanamide
SMILESCC(C)(C)C(=O)CC(=O)C(N)=O
InChIInChI=1S/C8H13NO3/c1-8(2,3)6(11)4-5(10)7(9)12/h4H2,1-3H3,(H2,9,12)
InChIKeyZXAISJLUGSVVIA-UHFFFAOYSA-N
XLogP0.05
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2,4-dioxohexanamide?
The IUPAC name of 5,5-dimethyl-2,4-dioxohexanamide (CID 15893330) is 5,5-dimethyl-2,4-dioxohexanamide.
What is the SMILES notation for 5,5-dimethyl-2,4-dioxohexanamide?
The canonical SMILES for 5,5-dimethyl-2,4-dioxohexanamide is CC(C)(C)C(=O)CC(=O)C(N)=O.
What is the InChIKey of 5,5-dimethyl-2,4-dioxohexanamide?
The InChIKey is ZXAISJLUGSVVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,3)6(11)4-5(10)7(9)12/h4H2,1-3H3,(H2,9,12).
What are the key properties of 5,5-dimethyl-2,4-dioxohexanamide?
5,5-dimethyl-2,4-dioxohexanamide has a molecular weight of 171.20 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2,4-dioxohexanamide is sourced from PubChem (CID 15893330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).