6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H12O2 — CID 141370508

IUPAC6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1=C(C)C2CC(=O)CC1O2
InChIInChI=1S/C9H12O2/c1-5-6(2)9-4-7(10)3-8(5)11-9/h8-9H,3-4H2,1-2H3
InChIKeyBSGCUWUSTCUBFY-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.45
Rot. Bonds

About 6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 141370508) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID141370508
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1=C(C)C2CC(=O)CC1O2
InChIInChI=1S/C9H12O2/c1-5-6(2)9-4-7(10)3-8(5)11-9/h8-9H,3-4H2,1-2H3
InChIKeyBSGCUWUSTCUBFY-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 141370508) is 6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1=C(C)C2CC(=O)CC1O2.
What is the InChIKey of 6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is BSGCUWUSTCUBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-6(2)9-4-7(10)3-8(5)11-9/h8-9H,3-4H2,1-2H3.
What are the key properties of 6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 141370508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).