1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione

C8H10O3 — CID 67524030

IUPAC1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(O1)C(=O)CC2=O
InChIInChI=1S/C8H10O3/c1-8-3-2-6(11-8)5(9)4-7(8)10/h6H,2-4H2,1H3
InChIKeyDJICEWXPHFJMTC-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.47
Rot. Bonds

About 1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione

1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 67524030) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID67524030
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(O1)C(=O)CC2=O
InChIInChI=1S/C8H10O3/c1-8-3-2-6(11-8)5(9)4-7(8)10/h6H,2-4H2,1H3
InChIKeyDJICEWXPHFJMTC-UHFFFAOYSA-N
XLogP0.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione (CID 67524030) is 1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione is CC12CCC(O1)C(=O)CC2=O.
What is the InChIKey of 1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is DJICEWXPHFJMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-8-3-2-6(11-8)5(9)4-7(8)10/h6H,2-4H2,1H3.
What are the key properties of 1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 154.16 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 67524030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).