1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one

C7H10O2 — CID 101489158

IUPAC1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one
SMILESCC12CC(=O)CC1(C)O2
InChIInChI=1S/C7H10O2/c1-6-3-5(8)4-7(6,2)9-6/h3-4H2,1-2H3
InChIKeyKGIBXYHZDBABKP-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.90
Rot. Bonds

About 1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one

1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one (PubChem CID 101489158) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one
PubChem CID101489158
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one
SMILESCC12CC(=O)CC1(C)O2
InChIInChI=1S/C7H10O2/c1-6-3-5(8)4-7(6,2)9-6/h3-4H2,1-2H3
InChIKeyKGIBXYHZDBABKP-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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 1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one?
The IUPAC name of 1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one (CID 101489158) is 1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for 1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for 1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one is CC12CC(=O)CC1(C)O2.
What is the InChIKey of 1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one?
The InChIKey is KGIBXYHZDBABKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-6-3-5(8)4-7(6,2)9-6/h3-4H2,1-2H3.
What are the key properties of 1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one?
1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one has a molecular weight of 126.15 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 101489158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).