octyl 3-acetamido-4-hydroxybenzoate

C17H25NO4 — CID 155566063

IUPACoctyl 3-acetamido-4-hydroxybenzoate
SMILESCCCCCCCCOC(=O)c1ccc(O)c(NC(C)=O)c1
InChIInChI=1S/C17H25NO4/c1-3-4-5-6-7-8-11-22-17(21)14-9-10-16(20)15(12-14)18-13(2)19/h9-10,12,20H,3-8,11H2,1-2H3,(H,18,19)
InChIKeyXMXGUWBJOPAFGG-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.87
Rot. Bonds9

About octyl 3-acetamido-4-hydroxybenzoate

octyl 3-acetamido-4-hydroxybenzoate (PubChem CID 155566063) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is octyl 3-acetamido-4-hydroxybenzoate.

Molecular Properties

Compound Nameoctyl 3-acetamido-4-hydroxybenzoate
PubChem CID155566063
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameoctyl 3-acetamido-4-hydroxybenzoate
SMILESCCCCCCCCOC(=O)c1ccc(O)c(NC(C)=O)c1
InChIInChI=1S/C17H25NO4/c1-3-4-5-6-7-8-11-22-17(21)14-9-10-16(20)15(12-14)18-13(2)19/h9-10,12,20H,3-8,11H2,1-2H3,(H,18,19)
InChIKeyXMXGUWBJOPAFGG-UHFFFAOYSA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 3-acetamido-4-hydroxybenzoate?
The IUPAC name of octyl 3-acetamido-4-hydroxybenzoate (CID 155566063) is octyl 3-acetamido-4-hydroxybenzoate.
What is the SMILES notation for octyl 3-acetamido-4-hydroxybenzoate?
The canonical SMILES for octyl 3-acetamido-4-hydroxybenzoate is CCCCCCCCOC(=O)c1ccc(O)c(NC(C)=O)c1.
What is the InChIKey of octyl 3-acetamido-4-hydroxybenzoate?
The InChIKey is XMXGUWBJOPAFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-4-5-6-7-8-11-22-17(21)14-9-10-16(20)15(12-14)18-13(2)19/h9-10,12,20H,3-8,11H2,1-2H3,(H,18,19).
What are the key properties of octyl 3-acetamido-4-hydroxybenzoate?
octyl 3-acetamido-4-hydroxybenzoate has a molecular weight of 307.39 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-acetamido-4-hydroxybenzoate is sourced from PubChem (CID 155566063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).