[4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate

C28H43NO6 — CID 22618681

IUPAC[4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate
SMILESCCCCCCCC(=O)c1ccc(CCC(CCCOC(C)=O)(CCOC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C28H43NO6/c1-5-6-7-8-9-11-27(33)26-14-12-25(13-15-26)16-18-28(29-22(2)30,19-21-35-24(4)32)17-10-20-34-23(3)31/h12-15H,5-11,16-21H2,1-4H3,(H,29,30)
InChIKeyFIVBTDGCHFQYRU-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.33
Rot. Bonds18

About [4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate

[4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate (PubChem CID 22618681) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is [4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate.

Molecular Properties

Compound Name[4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate
PubChem CID22618681
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name[4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate
SMILESCCCCCCCC(=O)c1ccc(CCC(CCCOC(C)=O)(CCOC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C28H43NO6/c1-5-6-7-8-9-11-27(33)26-14-12-25(13-15-26)16-18-28(29-22(2)30,19-21-35-24(4)32)17-10-20-34-23(3)31/h12-15H,5-11,16-21H2,1-4H3,(H,29,30)
InChIKeyFIVBTDGCHFQYRU-UHFFFAOYSA-N
XLogP5.33
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate?
The IUPAC name of [4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate (CID 22618681) is [4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate.
What is the SMILES notation for [4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate?
The canonical SMILES for [4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate is CCCCCCCC(=O)c1ccc(CCC(CCCOC(C)=O)(CCOC(C)=O)NC(C)=O)cc1.
What is the InChIKey of [4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate?
The InChIKey is FIVBTDGCHFQYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO6/c1-5-6-7-8-9-11-27(33)26-14-12-25(13-15-26)16-18-28(29-22(2)30,19-21-35-24(4)32)17-10-20-34-23(3)31/h12-15H,5-11,16-21H2,1-4H3,(H,29,30).
What are the key properties of [4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate?
[4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate has a molecular weight of 489.65 g/mol, XLogP of 5.33, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-4-(2-acetyloxyethyl)-6-(4-octanoylphenyl)hexyl] acetate is sourced from PubChem (CID 22618681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).