[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate

C37H68O6 — CID 157007365

About [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate

[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate (PubChem CID 157007365) has the molecular formula C37H68O6 and a molecular weight of 608.95 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate
• PubChem CID: 157007365
• Molecular Formula: C37H68O6
• Molecular Weight: 608.95 g/mol
• Exact Mass: 608.50
• IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate
• SMILES: CCCCCC1OC1C/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C37H68O6/c1-4-5-20-26-34-35(43-34)27-22-17-13-10-11-15-19-24-29-37(40)42-31-33(38)30-41-36(39)28-23-18-14-9-7-6-8-12-16-21-25-32(2)3/h17,22,32-35,38H,4-16,18-21,23-31H2,1-3H3/b22-17-/t33-,34?,35?/m1/s1
• InChIKey: PHZDJODXHMIGCL-GDJCLGKDSA-N
• XLogP: 9.80
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.95
LogP ≤ 5	9.80
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 [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate (CID 157007365) is [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate is CCCCCC1OC1C/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate?

The InChIKey is PHZDJODXHMIGCL-GDJCLGKDSA-N. The full InChI is InChI=1S/C37H68O6/c1-4-5-20-26-34-35(43-34)27-22-17-13-10-11-15-19-24-29-37(40)42-31-33(38)30-41-36(39)28-23-18-14-9-7-6-8-12-16-21-25-32(2)3/h17,22,32-35,38H,4-16,18-21,23-31H2,1-3H3/b22-17-/t33-,34?,35?/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate?

[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate has a molecular weight of 608.95 g/mol, XLogP of 9.80, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 14-methylpentadecanoate is sourced from PubChem (CID 157007365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).