[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C34H60O6 — CID 157003032

About [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 157003032) has the molecular formula C34H60O6 and a molecular weight of 564.85 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 157003032
• Molecular Formula: C34H60O6
• Molecular Weight: 564.85 g/mol
• Exact Mass: 564.44
• IUPAC Name: [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• SMILES: CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C34H60O6/c1-3-5-7-8-9-10-13-16-19-23-27-33(37)39-30-32(29-35)40-34(38)28-24-20-17-14-11-12-15-18-22-26-31(36)25-21-6-4-2/h15,18,22,26,32,35H,3-14,16-17,19-21,23-25,27-30H2,1-2H3/b18-15-,26-22+/t32-/m0/s1
• InChIKey: VKLZJROWGGQFLT-PRDKSKNXSA-N
• XLogP: 8.74
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.85
LogP ≤ 5	8.74
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 157003032) is [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is VKLZJROWGGQFLT-PRDKSKNXSA-N. The full InChI is InChI=1S/C34H60O6/c1-3-5-7-8-9-10-13-16-19-23-27-33(37)39-30-32(29-35)40-34(38)28-24-20-17-14-11-12-15-18-22-26-31(36)25-21-6-4-2/h15,18,22,26,32,35H,3-14,16-17,19-21,23-25,27-30H2,1-2H3/b18-15-,26-22+/t32-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 564.85 g/mol, XLogP of 8.74, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 157003032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).