[(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate

C52H96O6 — CID 56938427

About [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate

[(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 56938427) has the molecular formula C52H96O6 and a molecular weight of 817.33 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 56938427
• Molecular Formula: C52H96O6
• Molecular Weight: 817.33 g/mol
• Exact Mass: 816.72
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h15,18,25-26,49H,4-14,16-17,19-24,27-48H2,1-3H3/b18-15-,26-25-/t49-/m1/s1
• InChIKey: NEXMGMFCLGCGRP-VFDBZHEXSA-N
• XLogP: 16.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.33
LogP ≤ 5	16.37
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 [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate (CID 56938427) is [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is NEXMGMFCLGCGRP-VFDBZHEXSA-N. The full InChI is InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h15,18,25-26,49H,4-14,16-17,19-24,27-48H2,1-3H3/b18-15-,26-25-/t49-/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate?

[(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 817.33 g/mol, XLogP of 16.37, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 56938427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).