(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate

C10H12O4 — CID 13182321

IUPAC(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate
SMILESCC(=O)OCC12C=CC(CC(=O)C1)O2
InChIInChI=1S/C10H12O4/c1-7(11)13-6-10-3-2-9(14-10)4-8(12)5-10/h2-3,9H,4-6H2,1H3
InChIKeyUOWHURBHDFJNNB-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.61
Rot. Bonds2

About (3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate

(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate (PubChem CID 13182321) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate
PubChem CID13182321
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate
SMILESCC(=O)OCC12C=CC(CC(=O)C1)O2
InChIInChI=1S/C10H12O4/c1-7(11)13-6-10-3-2-9(14-10)4-8(12)5-10/h2-3,9H,4-6H2,1H3
InChIKeyUOWHURBHDFJNNB-UHFFFAOYSA-N
XLogP0.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate?
The IUPAC name of (3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate (CID 13182321) is (3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate.
What is the SMILES notation for (3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate?
The canonical SMILES for (3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate is CC(=O)OCC12C=CC(CC(=O)C1)O2.
What is the InChIKey of (3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate?
The InChIKey is UOWHURBHDFJNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)13-6-10-3-2-9(14-10)4-8(12)5-10/h2-3,9H,4-6H2,1H3.
What are the key properties of (3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate?
(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate has a molecular weight of 196.20 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl acetate is sourced from PubChem (CID 13182321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).