[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

C45H78O10 — CID 25245465

About [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 25245465) has the molecular formula C45H78O10 and a molecular weight of 779.11 g/mol. Its IUPAC name is [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 25245465
• Molecular Formula: C45H78O10
• Molecular Weight: 779.11 g/mol
• Exact Mass: 778.56
• IUPAC Name: [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,38-39,42-46,49-51H,3-5,7,9-11,13,15-16,21-37H2,1-2H3/b8-6-,14-12-,19-17-,20-18-
• InChIKey: PFWZPGMLARSXSL-XEKZTXPJSA-N
• XLogP: 8.88
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.11
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (CID 25245465) is [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is PFWZPGMLARSXSL-XEKZTXPJSA-N. The full InChI is InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,38-39,42-46,49-51H,3-5,7,9-11,13,15-16,21-37H2,1-2H3/b8-6-,14-12-,19-17-,20-18-.

What are the key properties of [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 779.11 g/mol, XLogP of 8.88, 35 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 25245465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).