3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione

C19H24O4 — CID 2914139

IUPAC3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione
SMILESCc1cc(C)c(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)c(C)c1
InChIInChI=1S/C19H24O4/c1-10-8-11(2)13(12(3)9-10)14(20)15-18(4,5)16(21)19(6,7)17(22)23-15/h8-9,15H,1-7H3
InChIKeyWUASPLVLCIJDLS-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.34
Rot. Bonds2

About 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione

3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione (PubChem CID 2914139) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione
PubChem CID2914139
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione
SMILESCc1cc(C)c(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)c(C)c1
InChIInChI=1S/C19H24O4/c1-10-8-11(2)13(12(3)9-10)14(20)15-18(4,5)16(21)19(6,7)17(22)23-15/h8-9,15H,1-7H3
InChIKeyWUASPLVLCIJDLS-UHFFFAOYSA-N
XLogP3.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione?
The IUPAC name of 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione (CID 2914139) is 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione.
What is the SMILES notation for 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione?
The canonical SMILES for 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione is Cc1cc(C)c(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)c(C)c1.
What is the InChIKey of 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione?
The InChIKey is WUASPLVLCIJDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-10-8-11(2)13(12(3)9-10)14(20)15-18(4,5)16(21)19(6,7)17(22)23-15/h8-9,15H,1-7H3.
What are the key properties of 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione?
3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione has a molecular weight of 316.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-6-(2,4,6-trimethylbenzoyl)oxane-2,4-dione is sourced from PubChem (CID 2914139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).