4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C11H14O3 — CID 143156563

IUPAC4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOC1=C(C)C(=O)C2(C)C=CC1(C)O2
InChIInChI=1S/C11H14O3/c1-7-8(12)10(2)5-6-11(3,14-10)9(7)13-4/h5-6H,1-4H3
InChIKeyOOVNKBYPSOEAHB-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.59
Rot. Bonds1

About 4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 143156563) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID143156563
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOC1=C(C)C(=O)C2(C)C=CC1(C)O2
InChIInChI=1S/C11H14O3/c1-7-8(12)10(2)5-6-11(3,14-10)9(7)13-4/h5-6H,1-4H3
InChIKeyOOVNKBYPSOEAHB-UHFFFAOYSA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.59
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 4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 143156563) is 4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is COC1=C(C)C(=O)C2(C)C=CC1(C)O2.
What is the InChIKey of 4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is OOVNKBYPSOEAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-8(12)10(2)5-6-11(3,14-10)9(7)13-4/h5-6H,1-4H3.
What are the key properties of 4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 143156563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).