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

C48H88O6 — CID 56938389

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

[(2S)-2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate (PubChem CID 56938389) has the molecular formula C48H88O6 and a molecular weight of 761.23 g/mol. Its IUPAC name is [(2S)-2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
• PubChem CID: 56938389
• Molecular Formula: C48H88O6
• Molecular Weight: 761.23 g/mol
• Exact Mass: 760.66
• IUPAC Name: [(2S)-2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C48H88O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15,17-18,20,45H,4-14,16,19,21-44H2,1-3H3/b18-15-,20-17-/t45-/m1/s1
• InChIKey: AYRWSUREDWEYAD-CTICRNOASA-N
• XLogP: 14.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.23
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

The IUPAC name of [(2S)-2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate (CID 56938389) is [(2S)-2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate.

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

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

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

The InChIKey is AYRWSUREDWEYAD-CTICRNOASA-N. The full InChI is InChI=1S/C48H88O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15,17-18,20,45H,4-14,16,19,21-44H2,1-3H3/b18-15-,20-17-/t45-/m1/s1.

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

[(2S)-2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate has a molecular weight of 761.23 g/mol, XLogP of 14.81, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate is sourced from PubChem (CID 56938389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).