4-(4-tert-butylphenyl)oxane-2,6-dione

C15H18O3 — CID 11043043

IUPAC4-(4-tert-butylphenyl)oxane-2,6-dione
SMILESCC(C)(C)c1ccc(C2CC(=O)OC(=O)C2)cc1
InChIInChI=1S/C15H18O3/c1-15(2,3)12-6-4-10(5-7-12)11-8-13(16)18-14(17)9-11/h4-7,11H,8-9H2,1-3H3
InChIKeyRCDUMUKBCQLEHK-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.93
Rot. Bonds1

About 4-(4-tert-butylphenyl)oxane-2,6-dione

4-(4-tert-butylphenyl)oxane-2,6-dione (PubChem CID 11043043) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)oxane-2,6-dione
PubChem CID11043043
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4-(4-tert-butylphenyl)oxane-2,6-dione
SMILESCC(C)(C)c1ccc(C2CC(=O)OC(=O)C2)cc1
InChIInChI=1S/C15H18O3/c1-15(2,3)12-6-4-10(5-7-12)11-8-13(16)18-14(17)9-11/h4-7,11H,8-9H2,1-3H3
InChIKeyRCDUMUKBCQLEHK-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ibuprofen, Sodium Salt
CID 5338317
Methyl p-tert-butylphenylacetate
CID 605629
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Benzeneacetic acid, 4-(1,1-dimethylethyl)-
CID 118343
3-(4-tert-Butylphenyl)-2-methylpropanoic acid
CID 106694
4-Biphenylylacetic acid ethyl ester
CID 26436
beta-Phenylisovaleric acid
CID 13890
5-Ethyl-6-methyl-4-phenyl-3-cyclohexene-1-carboxylic acid
CID 24371
Ibuprofen methyl ester
CID 109101
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Benzeneacetic acid, alpha,alpha-dimethyl-, ethyl ester
CID 232036
3-Methyl-3-phenylglutaric acid
CID 77814

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)oxane-2,6-dione?
The IUPAC name of 4-(4-tert-butylphenyl)oxane-2,6-dione (CID 11043043) is 4-(4-tert-butylphenyl)oxane-2,6-dione.
What is the SMILES notation for 4-(4-tert-butylphenyl)oxane-2,6-dione?
The canonical SMILES for 4-(4-tert-butylphenyl)oxane-2,6-dione is CC(C)(C)c1ccc(C2CC(=O)OC(=O)C2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)oxane-2,6-dione?
The InChIKey is RCDUMUKBCQLEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(2,3)12-6-4-10(5-7-12)11-8-13(16)18-14(17)9-11/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)oxane-2,6-dione?
4-(4-tert-butylphenyl)oxane-2,6-dione has a molecular weight of 246.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)oxane-2,6-dione is sourced from PubChem (CID 11043043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).