[1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate

C54H96O9 — CID 164501769

About [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate

[1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate (PubChem CID 164501769) has the molecular formula C54H96O9 and a molecular weight of 889.35 g/mol. Its IUPAC name is [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate.

Molecular Properties

• Compound Name: [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
• PubChem CID: 164501769
• Molecular Formula: C54H96O9
• Molecular Weight: 889.35 g/mol
• Exact Mass: 888.71
• IUPAC Name: [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C54H96O9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(56)62-48(47-61-54-53(59)52(58)51(57)49(45-55)63-54)46-60-44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,48-49,51-55,57-59H,3-4,6,8-10,12,14-15,20,23-47H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,22-21-
• InChIKey: ZIUUYOAWXWJMTA-WCLBDTPLSA-N
• XLogP: 12.65
• TPSA: 134.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.35
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The IUPAC name of [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate (CID 164501769) is [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate.

What is the SMILES notation for [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The canonical SMILES for [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The InChIKey is ZIUUYOAWXWJMTA-WCLBDTPLSA-N. The full InChI is InChI=1S/C54H96O9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(56)62-48(47-61-54-53(59)52(58)51(57)49(45-55)63-54)46-60-44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,48-49,51-55,57-59H,3-4,6,8-10,12,14-15,20,23-47H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,22-21-.

What are the key properties of [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

[1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate has a molecular weight of 889.35 g/mol, XLogP of 12.65, 44 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate is sourced from PubChem (CID 164501769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).