[(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate

C51H96O6 — CID 56937171

About [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate

[(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate (PubChem CID 56937171) has the molecular formula C51H96O6 and a molecular weight of 805.32 g/mol. Its IUPAC name is [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 56937171
• Molecular Formula: C51H96O6
• Molecular Weight: 805.32 g/mol
• Exact Mass: 804.72
• IUPAC Name: [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H96O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h25-26,48H,4-24,27-47H2,1-3H3/b26-25-/t48-/m1/s1
• InChIKey: PRNQKOBZFQQFLI-DDELXRFASA-N
• XLogP: 16.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.32
LogP ≤ 5	16.20
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-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate (CID 56937171) is [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is PRNQKOBZFQQFLI-DDELXRFASA-N. The full InChI is InChI=1S/C51H96O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h25-26,48H,4-24,27-47H2,1-3H3/b26-25-/t48-/m1/s1.

What are the key properties of [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate?

[(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 805.32 g/mol, XLogP of 16.20, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-dodecanoyloxy-2-heptadecanoyloxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 56937171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).