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

C44H78O10 — CID 138286480

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

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 138286480) has the molecular formula C44H78O10 and a molecular weight of 767.10 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)-octadec-9-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)-octadec-9-enoate
• PubChem CID: 138286480
• Molecular Formula: C44H78O10
• Molecular Weight: 767.10 g/mol
• Exact Mass: 766.56
• IUPAC Name: [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C44H78O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(46)51-35-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)53-40(47)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16-19,37-38,41-45,48-50H,3-9,11,13-15,20-36H2,1-2H3/b12-10-,18-16-,19-17-
• InChIKey: WCWHRBNUMRWOMA-HZWFLXIQSA-N
• XLogP: 8.72
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.10
LogP ≤ 5	8.72
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)-octadec-9-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)-octadec-9-enoate (CID 138286480) is [2-[(9Z,12Z)-heptadeca-9,12-dienoyl]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)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-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)-octadec-9-enoate is CCCC/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)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is WCWHRBNUMRWOMA-HZWFLXIQSA-N. The full InChI is InChI=1S/C44H78O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(46)51-35-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)53-40(47)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16-19,37-38,41-45,48-50H,3-9,11,13-15,20-36H2,1-2H3/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)-octadec-9-enoate?

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 767.10 g/mol, XLogP of 8.72, 35 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)-octadec-9-enoate is sourced from PubChem (CID 138286480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).