4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one

C7H10O2 — CID 165355808

IUPAC4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1CC(=O)C2OC12C
InChIInChI=1S/C7H10O2/c1-4-3-5(8)6-7(4,2)9-6/h4,6H,3H2,1-2H3
InChIKeyCHYHPLDQUCLEPE-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.75
Rot. Bonds

About 4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one

4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 165355808) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID165355808
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1CC(=O)C2OC12C
InChIInChI=1S/C7H10O2/c1-4-3-5(8)6-7(4,2)9-6/h4,6H,3H2,1-2H3
InChIKeyCHYHPLDQUCLEPE-UHFFFAOYSA-N
XLogP0.75
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.75
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 4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 165355808) is 4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one is CC1CC(=O)C2OC12C.
What is the InChIKey of 4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is CHYHPLDQUCLEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-3-5(8)6-7(4,2)9-6/h4,6H,3H2,1-2H3.
What are the key properties of 4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 126.15 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 165355808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).