methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate

C13H15NO4 — CID 12065677

IUPACmethyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate
SMILESCOC(=O)C/C=C/c1cc(O)ccc1NC(C)=O
InChIInChI=1S/C13H15NO4/c1-9(15)14-12-7-6-11(16)8-10(12)4-3-5-13(17)18-2/h3-4,6-8,16H,5H2,1-2H3,(H,14,15)/b4-3+
InChIKeyOBAKJTIBRQSVSB-ONEGZZNKSA-N
MW249.27 g/mol
LogP1.93
Rot. Bonds4

About methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate

methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate (PubChem CID 12065677) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate
PubChem CID12065677
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate
SMILESCOC(=O)C/C=C/c1cc(O)ccc1NC(C)=O
InChIInChI=1S/C13H15NO4/c1-9(15)14-12-7-6-11(16)8-10(12)4-3-5-13(17)18-2/h3-4,6-8,16H,5H2,1-2H3,(H,14,15)/b4-3+
InChIKeyOBAKJTIBRQSVSB-ONEGZZNKSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate?
The IUPAC name of methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate (CID 12065677) is methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate.
What is the SMILES notation for methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate?
The canonical SMILES for methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate is COC(=O)C/C=C/c1cc(O)ccc1NC(C)=O.
What is the InChIKey of methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate?
The InChIKey is OBAKJTIBRQSVSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)14-12-7-6-11(16)8-10(12)4-3-5-13(17)18-2/h3-4,6-8,16H,5H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate?
methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate has a molecular weight of 249.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate is sourced from PubChem (CID 12065677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).