[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate

C₄₀H₇₃NO₄ — CID 139594313

About [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate

[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate (PubChem CID 139594313) has the molecular formula C₄₀H₇₃NO₄ and a molecular weight of 632.03 g/mol. Its IUPAC name is [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
• PubChem CID: 139594313
• Molecular Formula: C₄₀H₇₃NO₄
• Molecular Weight: 632.03 g/mol
• Exact Mass: 631.55
• IUPAC Name: [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC1=NC(CO)(COC(=O)CCCCCCC/C=C\CCCCCCCC)CO1
• InChI: InChI=1S/C40H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-41-40(35-42,36-44-38)37-45-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42H,3-16,21-37H2,1-2H3/b19-17?,20-18-
• InChIKey: BENOUNWWROPAGZ-FKVHLOHMSA-N
• XLogP: 11.76
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.03
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate?

The IUPAC name of [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate (CID 139594313) is [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate.

What is the SMILES notation for [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate?

The canonical SMILES for [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate is CCCCCCCCC=CCCCCCCCC1=NC(CO)(COC(=O)CCCCCCC/C=C\CCCCCCCC)CO1.

What is the InChIKey of [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate?

The InChIKey is BENOUNWWROPAGZ-FKVHLOHMSA-N. The full InChI is InChI=1S/C40H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-41-40(35-42,36-44-38)37-45-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42H,3-16,21-37H2,1-2H3/b19-17?,20-18-.

What are the key properties of [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate?

[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 632.03 g/mol, XLogP of 11.76, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 139594313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139594313 — identifiers, structure, computed properties (public domain)

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