[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate

C39H72O6 — CID 157007781

About [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate

[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate (PubChem CID 157007781) has the molecular formula C39H72O6 and a molecular weight of 637.00 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate
• PubChem CID: 157007781
• Molecular Formula: C39H72O6
• Molecular Weight: 637.00 g/mol
• Exact Mass: 636.53
• IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate
• SMILES: CCCCCC1OC1C/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C39H72O6/c1-4-5-22-28-36-37(45-36)29-24-19-15-12-13-17-21-26-31-39(42)44-33-35(40)32-43-38(41)30-25-20-16-11-9-7-6-8-10-14-18-23-27-34(2)3/h19,24,34-37,40H,4-18,20-23,25-33H2,1-3H3/b24-19-/t35-,36?,37?/m1/s1
• InChIKey: RUFLFNWPRNGTLD-WXAZCSHESA-N
• XLogP: 10.58
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.00
LogP ≤ 5	10.58
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] 16-methylheptadecanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate (CID 157007781) is [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate is CCCCCC1OC1C/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate?

The InChIKey is RUFLFNWPRNGTLD-WXAZCSHESA-N. The full InChI is InChI=1S/C39H72O6/c1-4-5-22-28-36-37(45-36)29-24-19-15-12-13-17-21-26-31-39(42)44-33-35(40)32-43-38(41)30-25-20-16-11-9-7-6-8-10-14-18-23-27-34(2)3/h19,24,34-37,40H,4-18,20-23,25-33H2,1-3H3/b24-19-/t35-,36?,37?/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate?

[(2R)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 16-methylheptadecanoate has a molecular weight of 637.00 g/mol, XLogP of 10.58, 33 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] 16-methylheptadecanoate is sourced from PubChem (CID 157007781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).