[(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate

C42H78O6 — CID 157006120

About [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate

[(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate (PubChem CID 157006120) has the molecular formula C42H78O6 and a molecular weight of 679.08 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate
• PubChem CID: 157006120
• Molecular Formula: C42H78O6
• Molecular Weight: 679.08 g/mol
• Exact Mass: 678.58
• IUPAC Name: [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate
• SMILES: CCCCCC1OC1C/C=C\CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C42H78O6/c1-4-6-25-31-39-40(48-39)32-27-22-18-15-16-20-24-29-34-42(45)47-36-38(43)35-46-41(44)33-28-23-19-14-12-10-8-7-9-11-13-17-21-26-30-37(3)5-2/h22,27,37-40,43H,4-21,23-26,28-36H2,1-3H3/b27-22-/t37?,38-,39?,40?/m0/s1
• InChIKey: SWSJHAVMZXOKGD-LMGOHWIPSA-N
• XLogP: 11.75
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.08
LogP ≤ 5	11.75
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 [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate (CID 157006120) is [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate is CCCCCC1OC1C/C=C\CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate?

The InChIKey is SWSJHAVMZXOKGD-LMGOHWIPSA-N. The full InChI is InChI=1S/C42H78O6/c1-4-6-25-31-39-40(48-39)32-27-22-18-15-16-20-24-29-34-42(45)47-36-38(43)35-46-41(44)33-28-23-19-14-12-10-8-7-9-11-13-17-21-26-30-37(3)5-2/h22,27,37-40,43H,4-21,23-26,28-36H2,1-3H3/b27-22-/t37?,38-,39?,40?/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate?

[(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate has a molecular weight of 679.08 g/mol, XLogP of 11.75, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate is sourced from PubChem (CID 157006120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).