[1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C47H84O10 — CID 138309885

About [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138309885) has the molecular formula C47H84O10 and a molecular weight of 809.18 g/mol. Its IUPAC name is [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138309885
• Molecular Formula: C47H84O10
• Molecular Weight: 809.18 g/mol
• Exact Mass: 808.61
• IUPAC Name: [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,40-41,44-48,51-53H,3-10,12,15,19-39H2,1-2H3/b13-11-,16-14-,18-17-
• InChIKey: YYAGTEGTAAWUNT-RUGCENDASA-N
• XLogP: 9.89
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.18
LogP ≤ 5	9.89
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 [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 138309885) is [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is YYAGTEGTAAWUNT-RUGCENDASA-N. The full InChI is InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,40-41,44-48,51-53H,3-10,12,15,19-39H2,1-2H3/b13-11-,16-14-,18-17-.

What are the key properties of [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 809.18 g/mol, XLogP of 9.89, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138309885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).