[1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate

C47H80O6 — CID 138262542

About [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate

[1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate (PubChem CID 138262542) has the molecular formula C47H80O6 and a molecular weight of 741.15 g/mol. Its IUPAC name is [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate.

Molecular Properties

• Compound Name: [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate
• PubChem CID: 138262542
• Molecular Formula: C47H80O6
• Molecular Weight: 741.15 g/mol
• Exact Mass: 740.60
• IUPAC Name: [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C47H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24-25,28,44H,4-6,8-9,11-14,17,20,22-23,26-27,29-43H2,1-3H3/b10-7-,18-15-,19-16-,24-21-,28-25-
• InChIKey: SNEQOTRYDXOMRF-FZLNHXCPSA-N
• XLogP: 13.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.15
LogP ≤ 5	13.75
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate?

The IUPAC name of [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate (CID 138262542) is [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate.

What is the SMILES notation for [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate?

The canonical SMILES for [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate?

The InChIKey is SNEQOTRYDXOMRF-FZLNHXCPSA-N. The full InChI is InChI=1S/C47H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24-25,28,44H,4-6,8-9,11-14,17,20,22-23,26-27,29-43H2,1-3H3/b10-7-,18-15-,19-16-,24-21-,28-25-.

What are the key properties of [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate?

[1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate has a molecular weight of 741.15 g/mol, XLogP of 13.75, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 138262542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).