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

C17H20O4 — CID 576889

IUPAC3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione
SMILESCc1ccc(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1
InChIInChI=1S/C17H20O4/c1-10-6-8-11(9-7-10)12(18)13-16(2,3)14(19)17(4,5)15(20)21-13/h6-9,13H,1-5H3
InChIKeyLSJZKOMWWTUNDL-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.72
Rot. Bonds2

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

3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione (PubChem CID 576889) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione
PubChem CID576889
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione
SMILESCc1ccc(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1
InChIInChI=1S/C17H20O4/c1-10-6-8-11(9-7-10)12(18)13-16(2,3)14(19)17(4,5)15(20)21-13/h6-9,13H,1-5H3
InChIKeyLSJZKOMWWTUNDL-UHFFFAOYSA-N
XLogP2.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione?
The IUPAC name of 3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione (CID 576889) is 3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione.
What is the SMILES notation for 3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione?
The canonical SMILES for 3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione is Cc1ccc(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1.
What is the InChIKey of 3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione?
The InChIKey is LSJZKOMWWTUNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-10-6-8-11(9-7-10)12(18)13-16(2,3)14(19)17(4,5)15(20)21-13/h6-9,13H,1-5H3.
What are the key properties of 3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione?
3,3,5,5-tetramethyl-6-(4-methylbenzoyl)oxane-2,4-dione has a molecular weight of 288.34 g/mol, XLogP of 2.72, 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-(4-methylbenzoyl)oxane-2,4-dione is sourced from PubChem (CID 576889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).