3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one

C18H22O4 — CID 82064629

IUPAC3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H22O4/c1-13-17(16(19)9-10-20-13)22-12-11-21-15-7-5-14(6-8-15)18(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyCJAZPBLFIUJDTE-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.70
Rot. Bonds5

About 3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one

3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one (PubChem CID 82064629) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one
PubChem CID82064629
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H22O4/c1-13-17(16(19)9-10-20-13)22-12-11-21-15-7-5-14(6-8-15)18(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyCJAZPBLFIUJDTE-UHFFFAOYSA-N
XLogP3.70
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one
CID 82064643
3-(2-methoxyethoxymethoxy)-2-methylpyran-4-one
CID 10856838
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
1-tert-butyl-4-[2-(2-chloroethoxy)ethoxy]benzene
CID 63665426
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
1-tert-butyl-4-(3-deuteriopropoxy)benzene
CID 177106772
4-(4-tert-butylphenoxy)butanamide
CID 82041345
2-methyl-3-[2-(4-methylphenoxy)ethoxy]-1H-pyridin-4-one
CID 82064624
tert-butyl-[2-(4-tert-butylphenoxy)ethyl]azanium
CID 2262208
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
1,3-ditert-butyl-5-[2-(4-methylphenoxy)ethoxy]benzene
CID 86190346
2-(4-tert-butylphenoxy)ethyl-triethylazanium
CID 3026407

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one (CID 82064629) is 3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one?
The InChIKey is CJAZPBLFIUJDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-13-17(16(19)9-10-20-13)22-12-11-21-15-7-5-14(6-8-15)18(2,3)4/h5-10H,11-12H2,1-4H3.
What are the key properties of 3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one?
3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one has a molecular weight of 302.37 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenoxy)ethoxy]-2-methylpyran-4-one is sourced from PubChem (CID 82064629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).