[(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate

C63H118O6 — CID 131758710

About [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate

[(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate (PubChem CID 131758710) has the molecular formula C63H118O6 and a molecular weight of 971.63 g/mol. Its IUPAC name is [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 131758710
• Molecular Formula: C63H118O6
• Molecular Weight: 971.63 g/mol
• Exact Mass: 970.89
• IUPAC Name: [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-37-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h15,18,25,27,60H,4-14,16-17,19-24,26,28-59H2,1-3H3/b18-15-,27-25-/t60-/m0/s1
• InChIKey: PASXLGNHMHBIKZ-PQHWJMJOSA-N
• XLogP: 20.66
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.63
LogP ≤ 5	20.66
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)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate (CID 131758710) is [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate is CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate?

The InChIKey is PASXLGNHMHBIKZ-PQHWJMJOSA-N. The full InChI is InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-37-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h15,18,25,27,60H,4-14,16-17,19-24,26,28-59H2,1-3H3/b18-15-,27-25-/t60-/m0/s1.

What are the key properties of [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate?

[(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate has a molecular weight of 971.63 g/mol, XLogP of 20.66, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 131758710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).