[2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate

C41H76O8 — CID 6438189

About [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate

[2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 6438189) has the molecular formula C41H76O8 and a molecular weight of 697.05 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

• Compound Name: [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
• PubChem CID: 6438189
• Molecular Formula: C41H76O8
• Molecular Weight: 697.05 g/mol
• Exact Mass: 696.55
• IUPAC Name: [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
• SMILES: CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
• InChI: InChI=1S/C41H76O8/c1-3-5-7-21-27-37(44)29-23-17-13-9-11-15-19-25-31-39(46)48-35-41(33-42,34-43)36-49-40(47)32-26-20-16-12-10-14-18-24-30-38(45)28-22-8-6-4-2/h17-18,23-24,37-38,42-45H,3-16,19-22,25-36H2,1-2H3/b23-17-,24-18-/t37-,38-/m1/s1
• InChIKey: QSKPHLWYYSTCMY-HWDNKUKLSA-N
• XLogP: 9.06
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.05
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate?

The IUPAC name of [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate (CID 6438189) is [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate.

What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate?

The canonical SMILES for [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.

What is the InChIKey of [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate?

The InChIKey is QSKPHLWYYSTCMY-HWDNKUKLSA-N. The full InChI is InChI=1S/C41H76O8/c1-3-5-7-21-27-37(44)29-23-17-13-9-11-15-19-25-31-39(46)48-35-41(33-42,34-43)36-49-40(47)32-26-20-16-12-10-14-18-24-30-38(45)28-22-8-6-4-2/h17-18,23-24,37-38,42-45H,3-16,19-22,25-36H2,1-2H3/b23-17-,24-18-/t37-,38-/m1/s1.

What are the key properties of [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate?

[2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 697.05 g/mol, XLogP of 9.06, 36 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 6438189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).