2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H12O2 — CID 557211

IUPAC2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1C(=O)C(C)C2C=CC1O2
InChIInChI=1S/C9H12O2/c1-5-7-3-4-8(11-7)6(2)9(5)10/h3-8H,1-2H3
InChIKeyKGNKVSYYNPTFNH-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.16
Rot. Bonds

About 2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 557211) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID557211
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1C(=O)C(C)C2C=CC1O2
InChIInChI=1S/C9H12O2/c1-5-7-3-4-8(11-7)6(2)9(5)10/h3-8H,1-2H3
InChIKeyKGNKVSYYNPTFNH-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
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 2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 557211) is 2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1C(=O)C(C)C2C=CC1O2.
What is the InChIKey of 2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is KGNKVSYYNPTFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-7-3-4-8(11-7)6(2)9(5)10/h3-8H,1-2H3.
What are the key properties of 2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 557211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).