2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C15H20O3 — CID 118618577

IUPAC2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=CC2C(C(C)C)CC1C1(C)C(=O)OC(=O)C21
InChIInChI=1S/C15H20O3/c1-7(2)9-6-11-8(3)5-10(9)12-13(16)18-14(17)15(11,12)4/h5,7,9-12H,6H2,1-4H3
InChIKeyLCHORSRDEXDIIP-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.56
Rot. Bonds1

About 2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 118618577) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID118618577
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=CC2C(C(C)C)CC1C1(C)C(=O)OC(=O)C21
InChIInChI=1S/C15H20O3/c1-7(2)9-6-11-8(3)5-10(9)12-13(16)18-14(17)15(11,12)4/h5,7,9-12H,6H2,1-4H3
InChIKeyLCHORSRDEXDIIP-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 118618577) is 2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC1=CC2C(C(C)C)CC1C1(C)C(=O)OC(=O)C21.
What is the InChIKey of 2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is LCHORSRDEXDIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-7(2)9-6-11-8(3)5-10(9)12-13(16)18-14(17)15(11,12)4/h5,7,9-12H,6H2,1-4H3.
What are the key properties of 2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 248.32 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-11-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 118618577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).