[(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate

C24H44O3 — CID 162910210

About [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate

[(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate (PubChem CID 162910210) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate.

Molecular Properties

• Compound Name: [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
• PubChem CID: 162910210
• Molecular Formula: C24H44O3
• Molecular Weight: 380.61 g/mol
• Exact Mass: 380.33
• IUPAC Name: [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
• SMILES: CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)OCC[C@H](C)CC
• InChI: InChI=1S/C24H44O3/c1-4-6-13-16-22-23(27-22)17-14-11-9-7-8-10-12-15-18-24(25)26-20-19-21(3)5-2/h11,14,21-23H,4-10,12-13,15-20H2,1-3H3/b14-11-/t21-,22-,23+/m1/s1
• InChIKey: MLPHPBFWRYBESN-VNZLYBFWSA-N
• XLogP: 6.99
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.61
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate?

The IUPAC name of [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate (CID 162910210) is [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate.

What is the SMILES notation for [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate?

The canonical SMILES for [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate is CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)OCC[C@H](C)CC.

What is the InChIKey of [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate?

The InChIKey is MLPHPBFWRYBESN-VNZLYBFWSA-N. The full InChI is InChI=1S/C24H44O3/c1-4-6-13-16-22-23(27-22)17-14-11-9-7-8-10-12-15-18-24(25)26-20-19-21(3)5-2/h11,14,21-23H,4-10,12-13,15-20H2,1-3H3/b14-11-/t21-,22-,23+/m1/s1.

What are the key properties of [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate?

[(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate has a molecular weight of 380.61 g/mol, XLogP of 6.99, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-methylpentyl] (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate is sourced from PubChem (CID 162910210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).