[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

C31H54O10 — CID 138281909

About [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138281909) has the molecular formula C31H54O10 and a molecular weight of 586.76 g/mol. Its IUPAC name is [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138281909
• Molecular Formula: C31H54O10
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.37
• IUPAC Name: [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C31H54O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)40-24(22-38-26(33)4-2)23-39-31-30(37)29(36)28(35)25(21-32)41-31/h9-10,12-13,24-25,28-32,35-37H,3-8,11,14-23H2,1-2H3/b10-9-,13-12-
• InChIKey: VOTDNQWWXLNADT-UTJQPWESSA-N
• XLogP: 3.87
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	3.87
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-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138281909) is [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is VOTDNQWWXLNADT-UTJQPWESSA-N. The full InChI is InChI=1S/C31H54O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)40-24(22-38-26(33)4-2)23-39-31-30(37)29(36)28(35)25(21-32)41-31/h9-10,12-13,24-25,28-32,35-37H,3-8,11,14-23H2,1-2H3/b10-9-,13-12-.

What are the key properties of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 586.76 g/mol, XLogP of 3.87, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138281909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).