5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione

C15H18O3 — CID 44511055

IUPAC5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
SMILESCC1=CCCC2=CC(OC2=O)C(C)(C)C=CC1=O
InChIInChI=1S/C15H18O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,13H,4,6H2,1-3H3
InChIKeyCAHQQYHQUHYOGU-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.73
Rot. Bonds

About 5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione

5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione (PubChem CID 44511055) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione.

Molecular Properties

Compound Name5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
PubChem CID44511055
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
SMILESCC1=CCCC2=CC(OC2=O)C(C)(C)C=CC1=O
InChIInChI=1S/C15H18O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,13H,4,6H2,1-3H3
InChIKeyCAHQQYHQUHYOGU-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione?
The IUPAC name of 5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione (CID 44511055) is 5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione.
What is the SMILES notation for 5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione?
The canonical SMILES for 5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione is CC1=CCCC2=CC(OC2=O)C(C)(C)C=CC1=O.
What is the InChIKey of 5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione?
The InChIKey is CAHQQYHQUHYOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,13H,4,6H2,1-3H3.
What are the key properties of 5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione?
5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione has a molecular weight of 246.31 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione is sourced from PubChem (CID 44511055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).