[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate

C48H86O10 — CID 138282767

About [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate (PubChem CID 138282767) has the molecular formula C48H86O10 and a molecular weight of 823.21 g/mol. Its IUPAC name is [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate
• PubChem CID: 138282767
• Molecular Formula: C48H86O10
• Molecular Weight: 823.21 g/mol
• Exact Mass: 822.62
• IUPAC Name: [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C48H86O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(50)55-39-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)57-44(51)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10,12,16-19,41-42,45-49,52-54H,3-9,11,13-15,20-40H2,1-2H3/b12-10-,18-16-,19-17-
• InChIKey: VRLZNMGMMCMLRH-HZWFLXIQSA-N
• XLogP: 10.28
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.21
LogP ≤ 5	10.28
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)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate (CID 138282767) is [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate?

The InChIKey is VRLZNMGMMCMLRH-HZWFLXIQSA-N. The full InChI is InChI=1S/C48H86O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(50)55-39-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)57-44(51)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10,12,16-19,41-42,45-49,52-54H,3-9,11,13-15,20-40H2,1-2H3/b12-10-,18-16-,19-17-.

What are the key properties of [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate?

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate has a molecular weight of 823.21 g/mol, XLogP of 10.28, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 138282767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).