3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one

C7H8O2 — CID 154560070

IUPAC3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC1=C(C)C2OC2C1=O
InChIInChI=1S/C7H8O2/c1-3-4(2)6-7(9-6)5(3)8/h6-7H,1-2H3
InChIKeyAQYKLSCUVNPOCA-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.67
Rot. Bonds

About 3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one

3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one (PubChem CID 154560070) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one.

Molecular Properties

Compound Name3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
PubChem CID154560070
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC1=C(C)C2OC2C1=O
InChIInChI=1S/C7H8O2/c1-3-4(2)6-7(9-6)5(3)8/h6-7H,1-2H3
InChIKeyAQYKLSCUVNPOCA-UHFFFAOYSA-N
XLogP0.67
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-6-propyl-2H-pyran-5-one
CID 69345890
6-butyl-3,4-dimethyl-2H-pyran-5-one
CID 69346729
(1S,5S)-1,3,4,5-tetramethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 10397001
1,3,4,5-Tetramethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 15647362
4-[(1E)-1-propenyl]-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 24976218

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The IUPAC name of 3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one (CID 154560070) is 3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one.
What is the SMILES notation for 3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The canonical SMILES for 3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one is CC1=C(C)C2OC2C1=O.
What is the InChIKey of 3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The InChIKey is AQYKLSCUVNPOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-3-4(2)6-7(9-6)5(3)8/h6-7H,1-2H3.
What are the key properties of 3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one has a molecular weight of 124.14 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one is sourced from PubChem (CID 154560070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).