1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone

C8H12O2 — CID 20660650

IUPAC1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone
SMILESCC(=O)C12OC1CCC2C
InChIInChI=1S/C8H12O2/c1-5-3-4-7-8(5,10-7)6(2)9/h5,7H,3-4H2,1-2H3
InChIKeyKKXQAERWLYYOLW-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.14
Rot. Bonds1

About 1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone

1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone (PubChem CID 20660650) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone
PubChem CID20660650
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone
SMILESCC(=O)C12OC1CCC2C
InChIInChI=1S/C8H12O2/c1-5-3-4-7-8(5,10-7)6(2)9/h5,7H,3-4H2,1-2H3
InChIKeyKKXQAERWLYYOLW-UHFFFAOYSA-N
XLogP1.14
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.14
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-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone?
The IUPAC name of 1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone (CID 20660650) is 1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone?
The canonical SMILES for 1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone is CC(=O)C12OC1CCC2C.
What is the InChIKey of 1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone?
The InChIKey is KKXQAERWLYYOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-3-4-7-8(5,10-7)6(2)9/h5,7H,3-4H2,1-2H3.
What are the key properties of 1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone?
1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone has a molecular weight of 140.18 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl)ethanone is sourced from PubChem (CID 20660650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).