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

C44H80O10 — CID 138212265

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

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate (PubChem CID 138212265) has the molecular formula C44H80O10 and a molecular weight of 769.11 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
• PubChem CID: 138212265
• Molecular Formula: C44H80O10
• Molecular Weight: 769.11 g/mol
• Exact Mass: 768.58
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C44H80O10/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(46)51-35-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)53-40(47)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h8,10,14,16,37-38,41-45,48-50H,3-7,9,11-13,15,17-36H2,1-2H3/b10-8-,16-14-
• InChIKey: MNLIVEJGCKNHAU-UDJAPEQQSA-N
• XLogP: 8.94
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.11
LogP ≤ 5	8.94
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)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate (CID 138212265) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate.

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

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

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

The InChIKey is MNLIVEJGCKNHAU-UDJAPEQQSA-N. The full InChI is InChI=1S/C44H80O10/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(46)51-35-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)53-40(47)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h8,10,14,16,37-38,41-45,48-50H,3-7,9,11-13,15,17-36H2,1-2H3/b10-8-,16-14-.

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

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate has a molecular weight of 769.11 g/mol, XLogP of 8.94, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate is sourced from PubChem (CID 138212265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).