6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione

C16H20O4 — CID 550660

IUPAC6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCOc1ccc(C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1
InChIInChI=1S/C16H20O4/c1-15(2)12(10-6-8-11(19-5)9-7-10)20-14(18)16(3,4)13(15)17/h6-9,12H,1-5H3
InChIKeyXMQYILMZPLHINK-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.91
Rot. Bonds2

About 6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione

6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione (PubChem CID 550660) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
PubChem CID550660
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCOc1ccc(C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1
InChIInChI=1S/C16H20O4/c1-15(2)12(10-6-8-11(19-5)9-7-10)20-14(18)16(3,4)13(15)17/h6-9,12H,1-5H3
InChIKeyXMQYILMZPLHINK-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.91
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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Related Compounds

Anisyl phenylacetate
CID 7599
Benzenepropanoic acid, 4-methoxy-beta-oxo-, ethyl ester
CID 76150
1,1'-(1,6-Hexanediyl) bis(4-methoxybenzoate)
CID 4926787
3-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 2957109
Ethyl 4-oxo-4H-chromene-3-carboxylate
CID 12622120
(4-Methoxyphenyl)methyl ester hexanoic acid
CID 81102
Diethyl [3-(4-methylphenoxy)propyl]malonate
CID 2304715
6-(3-fluoro-4-methoxyphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 9862510
2,2-Dimethyl-malonic acid 4-benzoyl-phenyl ester methyl ester
CID 14010387
6-(4-ethoxy-3-fluorophenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 16076110
6-(3-fluoro-4-isopropoxyphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 16076111
[4-(butanoyloxymethyl)phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24894414

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The IUPAC name of 6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione (CID 550660) is 6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione.
What is the SMILES notation for 6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The canonical SMILES for 6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione is COc1ccc(C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The InChIKey is XMQYILMZPLHINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-15(2)12(10-6-8-11(19-5)9-7-10)20-14(18)16(3,4)13(15)17/h6-9,12H,1-5H3.
What are the key properties of 6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione has a molecular weight of 276.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione is sourced from PubChem (CID 550660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).