(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate

C9H14O3 — CID 175959235

IUPAC(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
SMILESCC(=O)OC1CC(C)C2OC2C1
InChIInChI=1S/C9H14O3/c1-5-3-7(11-6(2)10)4-8-9(5)12-8/h5,7-9H,3-4H2,1-2H3
InChIKeyKWPKALXOJHJYGF-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds1

About (5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate

(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate (PubChem CID 175959235) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate.

Molecular Properties

Compound Name(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
PubChem CID175959235
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
SMILESCC(=O)OC1CC(C)C2OC2C1
InChIInChI=1S/C9H14O3/c1-5-3-7(11-6(2)10)4-8-9(5)12-8/h5,7-9H,3-4H2,1-2H3
InChIKeyKWPKALXOJHJYGF-UHFFFAOYSA-N
XLogP1.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
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 (5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
The IUPAC name of (5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate (CID 175959235) is (5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate.
What is the SMILES notation for (5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
The canonical SMILES for (5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate is CC(=O)OC1CC(C)C2OC2C1.
What is the InChIKey of (5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
The InChIKey is KWPKALXOJHJYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-3-7(11-6(2)10)4-8-9(5)12-8/h5,7-9H,3-4H2,1-2H3.
What are the key properties of (5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate has a molecular weight of 170.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate is sourced from PubChem (CID 175959235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).