[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate

C45H82O10 — CID 138127442

About [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate

[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate (PubChem CID 138127442) has the molecular formula C45H82O10 and a molecular weight of 783.14 g/mol. Its IUPAC name is [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate
• PubChem CID: 138127442
• Molecular Formula: C45H82O10
• Molecular Weight: 783.14 g/mol
• Exact Mass: 782.59
• IUPAC Name: [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-41(48)54-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)36-52-40(47)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h12,14,18-19,38-39,42-46,49-51H,3-11,13,15-17,20-37H2,1-2H3/b14-12-,19-18-
• InChIKey: BKGPXHUEYBGILZ-DUZKARGPSA-N
• XLogP: 9.33
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.14
LogP ≤ 5	9.33
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 [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate?

The IUPAC name of [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate (CID 138127442) is [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate.

What is the SMILES notation for [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate?

The canonical SMILES for [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate?

The InChIKey is BKGPXHUEYBGILZ-DUZKARGPSA-N. The full InChI is InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-41(48)54-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)36-52-40(47)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h12,14,18-19,38-39,42-46,49-51H,3-11,13,15-17,20-37H2,1-2H3/b14-12-,19-18-.

What are the key properties of [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate?

[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate has a molecular weight of 783.14 g/mol, XLogP of 9.33, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate is sourced from PubChem (CID 138127442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).