[3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate

C30H47NO6 — CID 22618835

IUPAC[3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate
SMILESCCCCCCCCCCC(=O)c1ccc(CCCC(CCOC(C)=O)(COC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C30H47NO6/c1-5-6-7-8-9-10-11-12-15-29(35)28-18-16-27(17-19-28)14-13-20-30(31-24(2)32,23-37-26(4)34)21-22-36-25(3)33/h16-19H,5-15,20-23H2,1-4H3,(H,31,32)
InChIKeyTXXAPNVZBGBEAG-UHFFFAOYSA-N
MW517.71 g/mol
LogP6.11
Rot. Bonds20

About [3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate

[3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate (PubChem CID 22618835) has the molecular formula C30H47NO6 and a molecular weight of 517.71 g/mol. Its IUPAC name is [3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate.

Molecular Properties

Compound Name[3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate
PubChem CID22618835
Molecular FormulaC30H47NO6
Molecular Weight517.71 g/mol
Exact Mass517.34
IUPAC Name[3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate
SMILESCCCCCCCCCCC(=O)c1ccc(CCCC(CCOC(C)=O)(COC(C)=O)NC(C)=O)cc1
InChIInChI=1S/C30H47NO6/c1-5-6-7-8-9-10-11-12-15-29(35)28-18-16-27(17-19-28)14-13-20-30(31-24(2)32,23-37-26(4)34)21-22-36-25(3)33/h16-19H,5-15,20-23H2,1-4H3,(H,31,32)
InChIKeyTXXAPNVZBGBEAG-UHFFFAOYSA-N
XLogP6.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 56.11
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 [3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate?
The IUPAC name of [3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate (CID 22618835) is [3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate.
What is the SMILES notation for [3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate?
The canonical SMILES for [3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate is CCCCCCCCCCC(=O)c1ccc(CCCC(CCOC(C)=O)(COC(C)=O)NC(C)=O)cc1.
What is the InChIKey of [3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate?
The InChIKey is TXXAPNVZBGBEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO6/c1-5-6-7-8-9-10-11-12-15-29(35)28-18-16-27(17-19-28)14-13-20-30(31-24(2)32,23-37-26(4)34)21-22-36-25(3)33/h16-19H,5-15,20-23H2,1-4H3,(H,31,32).
What are the key properties of [3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate?
[3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate has a molecular weight of 517.71 g/mol, XLogP of 6.11, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate is sourced from PubChem (CID 22618835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).