1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one

C7H8O2 — CID 71370339

IUPAC1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC1=CC2OC2(C)C1=O
InChIInChI=1S/C7H8O2/c1-4-3-5-7(2,9-5)6(4)8/h3,5H,1-2H3
InChIKeyZFKWOWPFPXKRDV-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.67
Rot. Bonds

About 1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one

1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one (PubChem CID 71370339) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one.

Molecular Properties

Compound Name1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
PubChem CID71370339
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC1=CC2OC2(C)C1=O
InChIInChI=1S/C7H8O2/c1-4-3-5-7(2,9-5)6(4)8/h3,5H,1-2H3
InChIKeyZFKWOWPFPXKRDV-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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The IUPAC name of 1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one (CID 71370339) is 1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one.
What is the SMILES notation for 1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The canonical SMILES for 1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one is CC1=CC2OC2(C)C1=O.
What is the InChIKey of 1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The InChIKey is ZFKWOWPFPXKRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-4-3-5-7(2,9-5)6(4)8/h3,5H,1-2H3.
What are the key properties of 1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one?
1,3-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 1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one is sourced from PubChem (CID 71370339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).