3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione

C8H8O3 — CID 45082985

IUPAC3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
SMILESCC1C(=O)C2C=CC(O2)C1=O
InChIInChI=1S/C8H8O3/c1-4-7(9)5-2-3-6(11-5)8(4)10/h2-6H,1H3
InChIKeyNVERYAIWSKBBKN-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.10
Rot. Bonds

About 3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione

3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione (PubChem CID 45082985) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione.

Molecular Properties

Compound Name3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
PubChem CID45082985
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
SMILESCC1C(=O)C2C=CC(O2)C1=O
InChIInChI=1S/C8H8O3/c1-4-7(9)5-2-3-6(11-5)8(4)10/h2-6H,1H3
InChIKeyNVERYAIWSKBBKN-UHFFFAOYSA-N
XLogP0.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
8-Oxabicyclo[3.2.1]oct-6-en-2-one
CID 66846074
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11094814
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12405308
(1R,5R)-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 130764589
(1S,2S,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897836
8-Oxabicyclo[3.2.1]oct-6-en-2-one, 1,4,4-trimethyl-
CID 557444
(2S,4R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53993577
8-Oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde
CID 18173063
(6S)-2-methoxy-4,6-dimethylcyclohex-3-en-1-one
CID 54085759

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The IUPAC name of 3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione (CID 45082985) is 3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione.
What is the SMILES notation for 3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The canonical SMILES for 3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione is CC1C(=O)C2C=CC(O2)C1=O.
What is the InChIKey of 3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The InChIKey is NVERYAIWSKBBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-4-7(9)5-2-3-6(11-5)8(4)10/h2-6H,1H3.
What are the key properties of 3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione has a molecular weight of 152.15 g/mol, XLogP of 0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione is sourced from PubChem (CID 45082985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).