[(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate

C39H70O5 — CID 134751030

About [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate

[(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate (PubChem CID 134751030) has the molecular formula C39H70O5 and a molecular weight of 618.98 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate
• PubChem CID: 134751030
• Molecular Formula: C39H70O5
• Molecular Weight: 618.98 g/mol
• Exact Mass: 618.52
• IUPAC Name: [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,37,40H,3-11,16-17,19,21-36H2,1-2H3/b14-12+,15-13+,20-18+/t37-/m0/s1
• InChIKey: MVVNDYZCYMTEHS-IEAGSNMWSA-N
• XLogP: 11.28
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.98
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate (CID 134751030) is [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC/C=C/CCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate?

The InChIKey is MVVNDYZCYMTEHS-IEAGSNMWSA-N. The full InChI is InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,37,40H,3-11,16-17,19,21-36H2,1-2H3/b14-12+,15-13+,20-18+/t37-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate?

[(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate has a molecular weight of 618.98 g/mol, XLogP of 11.28, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (E)-octadec-11-enoate is sourced from PubChem (CID 134751030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).