5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one

C11H16O3 — CID 22922323

IUPAC5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCOC12CC(C)(C)C(O1)C(=O)C=C2C
InChIInChI=1S/C11H16O3/c1-7-5-8(12)9-10(2,3)6-11(7,13-4)14-9/h5,9H,6H2,1-4H3
InChIKeyHEAJGEYRUUEKBZ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds1

About 5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one

5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 22922323) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID22922323
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCOC12CC(C)(C)C(O1)C(=O)C=C2C
InChIInChI=1S/C11H16O3/c1-7-5-8(12)9-10(2,3)6-11(7,13-4)14-9/h5,9H,6H2,1-4H3
InChIKeyHEAJGEYRUUEKBZ-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one (CID 22922323) is 5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one is COC12CC(C)(C)C(O1)C(=O)C=C2C.
What is the InChIKey of 5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is HEAJGEYRUUEKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-8(12)9-10(2,3)6-11(7,13-4)14-9/h5,9H,6H2,1-4H3.
What are the key properties of 5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 22922323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).