7-oxabicyclo[4.1.0]heptan-1-yl acetate

C8H12O3 — CID 539060

IUPAC7-oxabicyclo[4.1.0]heptan-1-yl acetate
SMILESCC(=O)OC12CCCCC1O2
InChIInChI=1S/C8H12O3/c1-6(9)10-8-5-3-2-4-7(8)11-8/h7H,2-5H2,1H3
InChIKeyZWIHBBOOXYYXNF-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.22
Rot. Bonds1

About 7-oxabicyclo[4.1.0]heptan-1-yl acetate

7-oxabicyclo[4.1.0]heptan-1-yl acetate (PubChem CID 539060) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-1-yl acetate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-1-yl acetate
PubChem CID539060
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name7-oxabicyclo[4.1.0]heptan-1-yl acetate
SMILESCC(=O)OC12CCCCC1O2
InChIInChI=1S/C8H12O3/c1-6(9)10-8-5-3-2-4-7(8)11-8/h7H,2-5H2,1H3
InChIKeyZWIHBBOOXYYXNF-UHFFFAOYSA-N
XLogP1.22
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-oxabicyclo[4.1.0]heptan-1-yl acetate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-1-yl acetate (CID 539060) is 7-oxabicyclo[4.1.0]heptan-1-yl acetate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-1-yl acetate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-1-yl acetate is CC(=O)OC12CCCCC1O2.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-1-yl acetate?
The InChIKey is ZWIHBBOOXYYXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(9)10-8-5-3-2-4-7(8)11-8/h7H,2-5H2,1H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-1-yl acetate?
7-oxabicyclo[4.1.0]heptan-1-yl acetate has a molecular weight of 156.18 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-1-yl acetate is sourced from PubChem (CID 539060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).