[2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate

C43H80O10 — CID 72955714

About [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate

[2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate (PubChem CID 72955714) has the molecular formula C43H80O10 and a molecular weight of 757.10 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate
• PubChem CID: 72955714
• Molecular Formula: C43H80O10
• Molecular Weight: 757.10 g/mol
• Exact Mass: 756.58
• IUPAC Name: [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3
• InChIKey: JBZBYHKCRFIXBI-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.10
LogP ≤ 5	8.78
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-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate?

The IUPAC name of [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate (CID 72955714) is [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate?

The InChIKey is JBZBYHKCRFIXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3.

What are the key properties of [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate?

[2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate has a molecular weight of 757.10 g/mol, XLogP of 8.78, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate is sourced from PubChem (CID 72955714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).