[1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate

C48H84O9 — CID 164510216

About [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate

[1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate (PubChem CID 164510216) has the molecular formula C48H84O9 and a molecular weight of 805.19 g/mol. Its IUPAC name is [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate
• PubChem CID: 164510216
• Molecular Formula: C48H84O9
• Molecular Weight: 805.19 g/mol
• Exact Mass: 804.61
• IUPAC Name: [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C48H84O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-54-40-42(41-55-48-47(53)46(52)45(51)43(39-49)57-48)56-44(50)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,42-43,45-49,51-53H,3-4,6,8-10,15-16,19,22-41H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,21-20-
• InChIKey: ZZHNMPAKQBICTF-BEBUWKJTSA-N
• XLogP: 10.30
• TPSA: 134.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.19
LogP ≤ 5	10.30
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-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate?

The IUPAC name of [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate (CID 164510216) is [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate.

What is the SMILES notation for [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate?

The canonical SMILES for [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCC.

What is the InChIKey of [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate?

The InChIKey is ZZHNMPAKQBICTF-BEBUWKJTSA-N. The full InChI is InChI=1S/C48H84O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-54-40-42(41-55-48-47(53)46(52)45(51)43(39-49)57-48)56-44(50)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,42-43,45-49,51-53H,3-4,6,8-10,15-16,19,22-41H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,21-20-.

What are the key properties of [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate?

[1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate has a molecular weight of 805.19 g/mol, XLogP of 10.30, 38 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 164510216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).