2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one

C20H26O3 — CID 75599197

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one
SMILESCC1=CC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIInChI=1S/C20H26O3/c1-12-8-16(21)17(23-12)11-13-9-14(19(2,3)4)18(22)15(10-13)20(5,6)7/h8-11,22H,1-7H3
InChIKeyWEGUIGJLONJAOB-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.83
Rot. Bonds1

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one (PubChem CID 75599197) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one
PubChem CID75599197
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one
SMILESCC1=CC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIInChI=1S/C20H26O3/c1-12-8-16(21)17(23-12)11-13-9-14(19(2,3)4)18(22)15(10-13)20(5,6)7/h8-11,22H,1-7H3
InChIKeyWEGUIGJLONJAOB-UHFFFAOYSA-N
XLogP4.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one (CID 75599197) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one is CC1=CC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one?
The InChIKey is WEGUIGJLONJAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-12-8-16(21)17(23-12)11-13-9-14(19(2,3)4)18(22)15(10-13)20(5,6)7/h8-11,22H,1-7H3.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one has a molecular weight of 314.43 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylfuran-3-one is sourced from PubChem (CID 75599197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).