[(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate

C41H74O6 — CID 157004438

About [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate

[(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate (PubChem CID 157004438) has the molecular formula C41H74O6 and a molecular weight of 663.04 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate
• PubChem CID: 157004438
• Molecular Formula: C41H74O6
• Molecular Weight: 663.04 g/mol
• Exact Mass: 662.55
• IUPAC Name: [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H74O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-34-40(44)46-37-39(36-42)47-41(45)35-31-27-23-25-29-33-38(43)32-28-24-21-10-8-6-4-2/h21,24,28,32,39,42H,3-20,22-23,25-27,29-31,33-37H2,1-2H3/b24-21-,32-28+/t39-/m0/s1
• InChIKey: DNJNVWWBIKKCKB-RPSXZQEASA-N
• XLogP: 11.47
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.04
LogP ≤ 5	11.47
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)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate (CID 157004438) is [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate?

The InChIKey is DNJNVWWBIKKCKB-RPSXZQEASA-N. The full InChI is InChI=1S/C41H74O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-34-40(44)46-37-39(36-42)47-41(45)35-31-27-23-25-29-33-38(43)32-28-24-21-10-8-6-4-2/h21,24,28,32,39,42H,3-20,22-23,25-27,29-31,33-37H2,1-2H3/b24-21-,32-28+/t39-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate?

[(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate has a molecular weight of 663.04 g/mol, XLogP of 11.47, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] icosanoate is sourced from PubChem (CID 157004438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).