[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate

C51H98O5 — CID 131755696

About [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate

[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate (PubChem CID 131755696) has the molecular formula C51H98O5 and a molecular weight of 791.34 g/mol. Its IUPAC name is [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
• PubChem CID: 131755696
• Molecular Formula: C51H98O5
• Molecular Weight: 791.34 g/mol
• Exact Mass: 790.74
• IUPAC Name: [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H98O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-49(47-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)48-56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/b18-15-/t49-/m1/s1
• InChIKey: PEKNSAZLJDZBED-FBUBQAPCSA-N
• XLogP: 16.68
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.34
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
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 [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

The IUPAC name of [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate (CID 131755696) is [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate.

What is the SMILES notation for [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

The canonical SMILES for [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

The InChIKey is PEKNSAZLJDZBED-FBUBQAPCSA-N. The full InChI is InChI=1S/C51H98O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-49(47-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)48-56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/b18-15-/t49-/m1/s1.

What are the key properties of [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate has a molecular weight of 791.34 g/mol, XLogP of 16.68, 47 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate is sourced from PubChem (CID 131755696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).