(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate

C54H100O6 — CID 138264705

About (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate

(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138264705) has the molecular formula C54H100O6 and a molecular weight of 845.39 g/mol. Its IUPAC name is (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138264705
• Molecular Formula: C54H100O6
• Molecular Weight: 845.39 g/mol
• Exact Mass: 844.75
• IUPAC Name: (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h16,19,22,24,51H,4-15,17-18,20-21,23,25-50H2,1-3H3/b19-16-,24-22-
• InChIKey: STRPOYKQWNFUAO-TXMPEXPYSA-N
• XLogP: 17.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.39
LogP ≤ 5	17.15
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate (CID 138264705) is (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is STRPOYKQWNFUAO-TXMPEXPYSA-N. The full InChI is InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h16,19,22,24,51H,4-15,17-18,20-21,23,25-50H2,1-3H3/b19-16-,24-22-.

What are the key properties of (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate?

(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 845.39 g/mol, XLogP of 17.15, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-pentadecanoyloxy-3-tetradecanoyloxypropyl) (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138264705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).