[5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate

C56H101NO6 — CID 20390

IUPAC[5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cnc(C)c(OC(=O)CCCCCCCCCCCCCCC)c1COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C56H101NO6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-53(58)61-48-51-47-57-50(4)56(63-55(60)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)52(51)49-62-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46,48-49H2,1-4H3
InChIKeyUDRYFKCHZFVZGJ-UHFFFAOYSA-N
MW884.42 g/mol
LogP17.83
Rot. Bonds47

About [5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate

[5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate (PubChem CID 20390) has the molecular formula C56H101NO6 and a molecular weight of 884.42 g/mol. Its IUPAC name is [5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate.

Molecular Properties

Compound Name[5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate
PubChem CID20390
Molecular FormulaC56H101NO6
Molecular Weight884.42 g/mol
Exact Mass883.76
IUPAC Name[5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cnc(C)c(OC(=O)CCCCCCCCCCCCCCC)c1COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C56H101NO6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-53(58)61-48-51-47-57-50(4)56(63-55(60)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)52(51)49-62-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46,48-49H2,1-4H3
InChIKeyUDRYFKCHZFVZGJ-UHFFFAOYSA-N
XLogP17.83
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.42
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate?
The IUPAC name of [5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate (CID 20390) is [5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate.
What is the SMILES notation for [5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate?
The canonical SMILES for [5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCc1cnc(C)c(OC(=O)CCCCCCCCCCCCCCC)c1COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate?
The InChIKey is UDRYFKCHZFVZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H101NO6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-53(58)61-48-51-47-57-50(4)56(63-55(60)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)52(51)49-62-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46,48-49H2,1-4H3.
What are the key properties of [5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate?
[5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate has a molecular weight of 884.42 g/mol, XLogP of 17.83, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hexadecanoyloxy-4-(hexadecanoyloxymethyl)-6-methyl-3-pyridinyl]methyl hexadecanoate is sourced from PubChem (CID 20390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).