(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate

C9H12O3 — CID 22618963

IUPAC(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate
SMILESCC(=O)OC1C2C=CC(O2)C1C
InChIInChI=1S/C9H12O3/c1-5-7-3-4-8(12-7)9(5)11-6(2)10/h3-5,7-9H,1-2H3
InChIKeyUUEHJDLXWZGARW-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.89
Rot. Bonds1

About (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate

(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate (PubChem CID 22618963) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate.

Molecular Properties

Compound Name(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate
PubChem CID22618963
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate
SMILESCC(=O)OC1C2C=CC(O2)C1C
InChIInChI=1S/C9H12O3/c1-5-7-3-4-8(12-7)9(5)11-6(2)10/h3-5,7-9H,1-2H3
InChIKeyUUEHJDLXWZGARW-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate?
The IUPAC name of (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate (CID 22618963) is (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate.
What is the SMILES notation for (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate?
The canonical SMILES for (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate is CC(=O)OC1C2C=CC(O2)C1C.
What is the InChIKey of (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate?
The InChIKey is UUEHJDLXWZGARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-7-3-4-8(12-7)9(5)11-6(2)10/h3-5,7-9H,1-2H3.
What are the key properties of (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate?
(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate has a molecular weight of 168.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate is sourced from PubChem (CID 22618963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).