[2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate

C55H104O10 — CID 138194163

About [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate

[2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate (PubChem CID 138194163) has the molecular formula C55H104O10 and a molecular weight of 925.43 g/mol. Its IUPAC name is [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate
• PubChem CID: 138194163
• Molecular Formula: C55H104O10
• Molecular Weight: 925.43 g/mol
• Exact Mass: 924.76
• IUPAC Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C55H104O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-50(57)62-46-48(47-63-55-54(61)53(60)52(59)49(45-56)65-55)64-51(58)44-42-40-38-36-34-32-29-20-18-16-14-12-10-8-6-4-2/h20,29,48-49,52-56,59-61H,3-19,21-28,30-47H2,1-2H3/b29-20-
• InChIKey: KJDYYZUIJBLRKA-BRPDVVIDSA-N
• XLogP: 13.46
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.43
LogP ≤ 5	13.46
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-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate?

The IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate (CID 138194163) is [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate.

What is the SMILES notation for [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate?

The canonical SMILES for [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate?

The InChIKey is KJDYYZUIJBLRKA-BRPDVVIDSA-N. The full InChI is InChI=1S/C55H104O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-50(57)62-46-48(47-63-55-54(61)53(60)52(59)49(45-56)65-55)64-51(58)44-42-40-38-36-34-32-29-20-18-16-14-12-10-8-6-4-2/h20,29,48-49,52-56,59-61H,3-19,21-28,30-47H2,1-2H3/b29-20-.

What are the key properties of [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate?

[2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate has a molecular weight of 925.43 g/mol, XLogP of 13.46, 48 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-nonadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptacosanoate is sourced from PubChem (CID 138194163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).