[(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate

C42H76O6 — CID 157004647

About [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate

[(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate (PubChem CID 157004647) has the molecular formula C42H76O6 and a molecular weight of 677.06 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 157004647
• Molecular Formula: C42H76O6
• Molecular Weight: 677.06 g/mol
• Exact Mass: 676.56
• IUPAC Name: [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H76O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-27-32-36-42(46)48-40(37-43)38-47-41(45)35-31-28-24-26-30-34-39(44)33-29-25-22-10-8-6-4-2/h22,25,29,33,40,43H,3-21,23-24,26-28,30-32,34-38H2,1-2H3/b25-22-,33-29+/t40-/m0/s1
• InChIKey: BTHYGVGKNQQEAI-YAXBXWSZSA-N
• XLogP: 11.86
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.06
LogP ≤ 5	11.86
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-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate (CID 157004647) is [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate?

The InChIKey is BTHYGVGKNQQEAI-YAXBXWSZSA-N. The full InChI is InChI=1S/C42H76O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-27-32-36-42(46)48-40(37-43)38-47-41(45)35-31-28-24-26-30-34-39(44)33-29-25-22-10-8-6-4-2/h22,25,29,33,40,43H,3-21,23-24,26-28,30-32,34-38H2,1-2H3/b25-22-,33-29+/t40-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate?

[(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate has a molecular weight of 677.06 g/mol, XLogP of 11.86, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 157004647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).