[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

C50H88N2O8 — CID 57356480

IUPAC[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
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC1(CO)COC(CCCCC2=NC(CO)(COC(=O)CCCCCCCC=CCCCCCCCC)CO2)=N1
InChIInChI=1S/C50H88N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47(55)59-43-49(39-53)41-57-45(51-49)35-33-34-36-46-52-50(40-54,42-58-46)44-60-48(56)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,53-54H,3-16,21-44H2,1-2H3
InChIKeyALYXEVQFDPBHGC-UHFFFAOYSA-N
MW845.26 g/mol
LogP12.03
Rot. Bonds41

About [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

[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 (PubChem CID 57356480) has the molecular formula C50H88N2O8 and a molecular weight of 845.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID57356480
Molecular FormulaC50H88N2O8
Molecular Weight845.26 g/mol
Exact Mass844.65
IUPAC Name[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
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC1(CO)COC(CCCCC2=NC(CO)(COC(=O)CCCCCCCC=CCCCCCCCC)CO2)=N1
InChIInChI=1S/C50H88N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47(55)59-43-49(39-53)41-57-45(51-49)35-33-34-36-46-52-50(40-54,42-58-46)44-60-48(56)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,53-54H,3-16,21-44H2,1-2H3
InChIKeyALYXEVQFDPBHGC-UHFFFAOYSA-N
XLogP12.03
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.26
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
CID 139594313
[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate
CID 53420392
[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 71248635
[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 99116631
[2-[(E)-heptadec-1-enyl]-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methanol;(Z)-octadec-9-enoic acid
CID 20838889
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
[(Z)-non-2-enyl] decanoate
CID 88564768
CID 175771564
CID 175771564
propyl octadec-12-enoate
CID 123380222
tetratriacontyl icos-13-enoate
CID 166098019
oct-2-enyl hexadecanoate
CID 154498237

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCC=CCCCCCCCC(=O)OCC1(CO)COC(CCCCC2=NC(CO)(COC(=O)CCCCCCCC=CCCCCCCCC)CO2)=N1.
What is the InChIKey of [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?
The InChIKey is ALYXEVQFDPBHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H88N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47(55)59-43-49(39-53)41-57-45(51-49)35-33-34-36-46-52-50(40-54,42-58-46)44-60-48(56)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,53-54H,3-16,21-44H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 845.26 g/mol, XLogP of 12.03, 41 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 57356480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).