methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate

C20H30O4 — CID 6448191

IUPACmethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate
SMILESCOC(=O)/C(=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCO
InChIInChI=1S/C20H30O4/c1-19(2,3)15-11-13(10-14(8-9-21)18(23)24-7)12-16(17(15)22)20(4,5)6/h10-12,21-22H,8-9H2,1-7H3/b14-10+
InChIKeyJEYSKSLKODWJJR-GXDHUFHOSA-N
MW334.46 g/mol
LogP3.93
Rot. Bonds4

About methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate

methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate (PubChem CID 6448191) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate
PubChem CID6448191
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namemethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate
SMILESCOC(=O)/C(=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCO
InChIInChI=1S/C20H30O4/c1-19(2,3)15-11-13(10-14(8-9-21)18(23)24-7)12-16(17(15)22)20(4,5)6/h10-12,21-22H,8-9H2,1-7H3/b14-10+
InChIKeyJEYSKSLKODWJJR-GXDHUFHOSA-N
XLogP3.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate?
The IUPAC name of methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate (CID 6448191) is methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate.
What is the SMILES notation for methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate?
The canonical SMILES for methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate is COC(=O)/C(=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCO.
What is the InChIKey of methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate?
The InChIKey is JEYSKSLKODWJJR-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H30O4/c1-19(2,3)15-11-13(10-14(8-9-21)18(23)24-7)12-16(17(15)22)20(4,5)6/h10-12,21-22H,8-9H2,1-7H3/b14-10+.
What are the key properties of methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate?
methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate has a molecular weight of 334.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate is sourced from PubChem (CID 6448191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).