(2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate

C62H104O6 — CID 164508963

About (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate

(2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate (PubChem CID 164508963) has the molecular formula C62H104O6 and a molecular weight of 945.51 g/mol. Its IUPAC name is (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate.

Molecular Properties

• Compound Name: (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate
• PubChem CID: 164508963
• Molecular Formula: C62H104O6
• Molecular Weight: 945.51 g/mol
• Exact Mass: 944.78
• IUPAC Name: (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H104O6/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-15-12-9-6-3)68-62(65)56-53-50-47-45-43-40-21-19-17-14-11-8-5-2/h7,10,16,18,22-23,25-26,28-29,31-32,34-35,37-38,59H,4-6,8-9,11-15,17,19-21,24,27,30,33,36,39-58H2,1-3H3/b10-7-,18-16-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-
• InChIKey: ZWWWREBBGKZEOF-LZFUMLQDSA-N
• XLogP: 18.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.51
LogP ≤ 5	18.93
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 (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate?

The IUPAC name of (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate (CID 164508963) is (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate.

What is the SMILES notation for (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate?

The canonical SMILES for (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate?

The InChIKey is ZWWWREBBGKZEOF-LZFUMLQDSA-N. The full InChI is InChI=1S/C62H104O6/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-15-12-9-6-3)68-62(65)56-53-50-47-45-43-40-21-19-17-14-11-8-5-2/h7,10,16,18,22-23,25-26,28-29,31-32,34-35,37-38,59H,4-6,8-9,11-15,17,19-21,24,27,30,33,36,39-58H2,1-3H3/b10-7-,18-16-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-.

What are the key properties of (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate?

(2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate has a molecular weight of 945.51 g/mol, XLogP of 18.93, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hexadecanoyloxy-3-nonanoyloxypropyl) (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoate is sourced from PubChem (CID 164508963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).