[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate

C70H135NO5 — CID 53420392

IUPAC[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(CCCCCCCCCCCCCCCCCCCCC)=N1
InChIInChI=1S/C70H135NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67-71-70(64-74-67,65-75-68(72)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-76-69(73)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-66H2,1-3H3
InChIKeyVFNCJBYJJVLQGT-UHFFFAOYSA-N
MW1070.85 g/mol
LogP23.71
Rot. Bonds64

About [4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate

[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate (PubChem CID 53420392) has the molecular formula C70H135NO5 and a molecular weight of 1070.85 g/mol. Its IUPAC name is [4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate.

Molecular Properties

Compound Name[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate
PubChem CID53420392
Molecular FormulaC70H135NO5
Molecular Weight1070.85 g/mol
Exact Mass1070.03
IUPAC Name[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(CCCCCCCCCCCCCCCCCCCCC)=N1
InChIInChI=1S/C70H135NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67-71-70(64-74-67,65-75-68(72)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-76-69(73)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-66H2,1-3H3
InChIKeyVFNCJBYJJVLQGT-UHFFFAOYSA-N
XLogP23.71
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.85
LogP ≤ 523.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 70936310
[4-(hydroxymethyl)-2-[4-[4-(hydroxymethyl)-4-(octadec-9-enoyloxymethyl)-5H-1,3-oxazol-2-yl]butyl]-5H-1,3-oxazol-4-yl]methyl octadec-9-enoate
CID 57356480
[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
CID 139594313
[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 71248635
[(4R)-4-methyl-2-phenyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 98564890
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate
CID 129364425
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
4-ethyl-4-methyl-2-undecyl-5H-1,3-oxazole
CID 143317146
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of [4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate?
The IUPAC name of [4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate (CID 53420392) is [4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate.
What is the SMILES notation for [4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate?
The canonical SMILES for [4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(CCCCCCCCCCCCCCCCCCCCC)=N1.
What is the InChIKey of [4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate?
The InChIKey is VFNCJBYJJVLQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H135NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67-71-70(64-74-67,65-75-68(72)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-76-69(73)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-66H2,1-3H3.
What are the key properties of [4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate?
[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate has a molecular weight of 1070.85 g/mol, XLogP of 23.71, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate is sourced from PubChem (CID 53420392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).