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

C15H20O3 — CID 89460153

IUPAC(4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
SMILESCC1CC(C)(C)C2C=C(CC/C=C/C1=O)C(=O)O2
InChIInChI=1S/C15H20O3/c1-10-9-15(2,3)13-8-11(14(17)18-13)6-4-5-7-12(10)16/h5,7-8,10,13H,4,6,9H2,1-3H3/b7-5+
InChIKeyXIYOBOOUEFQHEN-FNORWQNLSA-N
MW248.32 g/mol
LogP2.81
Rot. Bonds

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

(4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione (PubChem CID 89460153) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione.

Molecular Properties

Compound Name(4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
PubChem CID89460153
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
SMILESCC1CC(C)(C)C2C=C(CC/C=C/C1=O)C(=O)O2
InChIInChI=1S/C15H20O3/c1-10-9-15(2,3)13-8-11(14(17)18-13)6-4-5-7-12(10)16/h5,7-8,10,13H,4,6,9H2,1-3H3/b7-5+
InChIKeyXIYOBOOUEFQHEN-FNORWQNLSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione?
The IUPAC name of (4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione (CID 89460153) is (4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione.
What is the SMILES notation for (4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione?
The canonical SMILES for (4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione is CC1CC(C)(C)C2C=C(CC/C=C/C1=O)C(=O)O2.
What is the InChIKey of (4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione?
The InChIKey is XIYOBOOUEFQHEN-FNORWQNLSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-9-15(2,3)13-8-11(14(17)18-13)6-4-5-7-12(10)16/h5,7-8,10,13H,4,6,9H2,1-3H3/b7-5+.
What are the key properties of (4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione?
(4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione has a molecular weight of 248.32 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione is sourced from PubChem (CID 89460153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).