1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione

C11H14O3 — CID 54227527

IUPAC1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione
SMILESCC12CC(=O)C(=O)C(C)(C)C1C(=O)C2
InChIInChI=1S/C11H14O3/c1-10(2)8-6(12)4-11(8,3)5-7(13)9(10)14/h8H,4-5H2,1-3H3
InChIKeyQGXOCOGHIDAJHD-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.15
Rot. Bonds

About 1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione

1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione (PubChem CID 54227527) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione.

Molecular Properties

Compound Name1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione
PubChem CID54227527
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione
SMILESCC12CC(=O)C(=O)C(C)(C)C1C(=O)C2
InChIInChI=1S/C11H14O3/c1-10(2)8-6(12)4-11(8,3)5-7(13)9(10)14/h8H,4-5H2,1-3H3
InChIKeyQGXOCOGHIDAJHD-UHFFFAOYSA-N
XLogP1.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione?
The IUPAC name of 1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione (CID 54227527) is 1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione.
What is the SMILES notation for 1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione?
The canonical SMILES for 1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione is CC12CC(=O)C(=O)C(C)(C)C1C(=O)C2.
What is the InChIKey of 1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione?
The InChIKey is QGXOCOGHIDAJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-10(2)8-6(12)4-11(8,3)5-7(13)9(10)14/h8H,4-5H2,1-3H3.
What are the key properties of 1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione?
1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione has a molecular weight of 194.23 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethylbicyclo[4.2.0]octane-3,4,7-trione is sourced from PubChem (CID 54227527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).