7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

C9H12O2 — CID 85312133

IUPAC7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC1C2C=CC(C(=O)O2)C1C
InChIInChI=1S/C9H12O2/c1-5-6(2)8-4-3-7(5)9(10)11-8/h3-8H,1-2H3
InChIKeyXGZIBWZKOBRWQN-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.37
Rot. Bonds

About 7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 85312133) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID85312133
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC1C2C=CC(C(=O)O2)C1C
InChIInChI=1S/C9H12O2/c1-5-6(2)8-4-3-7(5)9(10)11-8/h3-8H,1-2H3
InChIKeyXGZIBWZKOBRWQN-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
CID 548667
2-Oxabicyclo[2.2.2]oct-5-en-3-one
CID 12569333
2-Oxabicyclo[3.3.1]non-7-en-3-one
CID 15686613
8-(Methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53819198
3-ethyl-6-vinyltetrahydro-2H-pyran-2-one
CID 163360649
4-Bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 18942129
(4Z)-7-oxabicyclo[4.2.2]dec-4-en-8-one
CID 12510801
3,4,4a,5,6,8a-Hexahydrochromen-2-one
CID 12633607
(4aS,8aR)-3,4,4a,5,6,8a-hexahydrochromen-2-one
CID 70608789
methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 51012995
methyl (1R,4S,5R)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 51012996
4,8-Dimethyl-2-oxabicyclo[3.3.1]non-7-en-3-one
CID 72819433

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of 7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 85312133) is 7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for 7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for 7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is CC1C2C=CC(C(=O)O2)C1C.
What is the InChIKey of 7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is XGZIBWZKOBRWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-6(2)8-4-3-7(5)9(10)11-8/h3-8H,1-2H3.
What are the key properties of 7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 85312133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).