5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

C11H15NO4 — CID 5261202

IUPAC5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCC12CCC(C(N)=O)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C11H15NO4/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H2,12,13)
InChIKeyHENAFHGZBIAJBC-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.37
Rot. Bonds1

About 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 5261202) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
PubChem CID5261202
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCC12CCC(C(N)=O)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C11H15NO4/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H2,12,13)
InChIKeyHENAFHGZBIAJBC-UHFFFAOYSA-N
XLogP0.37
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (CID 5261202) is 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is CC12CCC(C(N)=O)(C(=O)OC1=O)C2(C)C.
What is the InChIKey of 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is HENAFHGZBIAJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H2,12,13).
What are the key properties of 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 225.24 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 5261202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).