[(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate

C36H62O6 — CID 157005384

About [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate

[(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate (PubChem CID 157005384) has the molecular formula C36H62O6 and a molecular weight of 590.89 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate
• PubChem CID: 157005384
• Molecular Formula: C36H62O6
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.45
• IUPAC Name: [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C36H62O6/c1-4-6-7-8-9-10-11-12-13-14-18-21-25-33-34(42-33)26-23-28-36(39)41-30-32(37)29-40-35(38)27-22-19-16-15-17-20-24-31(3)5-2/h9-10,12-13,18,21,31-34,37H,4-8,11,14-17,19-20,22-30H2,1-3H3/b10-9-,13-12-,21-18-/t31?,32-,33?,34?/m1/s1
• InChIKey: FARZPCWZHWHMHS-OAEDYKOXSA-N
• XLogP: 8.96
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate (CID 157005384) is [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate?

The InChIKey is FARZPCWZHWHMHS-OAEDYKOXSA-N. The full InChI is InChI=1S/C36H62O6/c1-4-6-7-8-9-10-11-12-13-14-18-21-25-33-34(42-33)26-23-28-36(39)41-30-32(37)29-40-35(38)27-22-19-16-15-17-20-24-31(3)5-2/h9-10,12-13,18,21,31-34,37H,4-8,11,14-17,19-20,22-30H2,1-3H3/b10-9-,13-12-,21-18-/t31?,32-,33?,34?/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate?

[(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate has a molecular weight of 590.89 g/mol, XLogP of 8.96, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 10-methyldodecanoate is sourced from PubChem (CID 157005384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).