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

C50H92O6 — CID 56937941

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

[(2R)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 56937941) has the molecular formula C50H92O6 and a molecular weight of 789.28 g/mol. Its IUPAC name is [(2R)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 56937941
• Molecular Formula: C50H92O6
• Molecular Weight: 789.28 g/mol
• Exact Mass: 788.69
• IUPAC Name: [(2R)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C50H92O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-43-49(52)55-46-47(56-50(53)44-41-38-35-32-28-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-27-20-17-14-11-8-5-2/h15,18,24-25,47H,4-14,16-17,19-23,26-46H2,1-3H3/b18-15-,25-24-/t47-/m1/s1
• InChIKey: QJBHBSQWYTVOSG-YPRWJYMBSA-N
• XLogP: 15.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.28
LogP ≤ 5	15.59
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)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [(2R)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate (CID 56937941) is [(2R)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate.

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

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

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

The InChIKey is QJBHBSQWYTVOSG-YPRWJYMBSA-N. The full InChI is InChI=1S/C50H92O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-43-49(52)55-46-47(56-50(53)44-41-38-35-32-28-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-27-20-17-14-11-8-5-2/h15,18,24-25,47H,4-14,16-17,19-23,26-46H2,1-3H3/b18-15-,25-24-/t47-/m1/s1.

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

[(2R)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 789.28 g/mol, XLogP of 15.59, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 56937941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).