methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

C26H40Br2O6 — CID 158002521

About methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 158002521) has the molecular formula C26H40Br2O6 and a molecular weight of 608.41 g/mol. Its IUPAC name is methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• PubChem CID: 158002521
• Molecular Formula: C26H40Br2O6
• Molecular Weight: 608.41 g/mol
• Exact Mass: 606.12
• IUPAC Name: methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• SMILES: CC/C=C\CC1C(=O)CCC1CC(=O)OC.CCC(Br)C(Br)CC1C(=O)CCC1CC(=O)OC
• InChI: InChI=1S/C13H20Br2O3.C13H20O3/c1-3-10(14)11(15)7-9-8(4-5-12(9)16)6-13(17)18-2;1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h8-11H,3-7H2,1-2H3;4-5,10-11H,3,6-9H2,1-2H3/b;5-4-
• InChIKey: FDXCELAGQYPPPH-GUHKXDMSSA-N
• XLogP: 5.97
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.41
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 158002521) is methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is CC/C=C\CC1C(=O)CCC1CC(=O)OC.CCC(Br)C(Br)CC1C(=O)CCC1CC(=O)OC.

What is the InChIKey of methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The InChIKey is FDXCELAGQYPPPH-GUHKXDMSSA-N. The full InChI is InChI=1S/C13H20Br2O3.C13H20O3/c1-3-10(14)11(15)7-9-8(4-5-12(9)16)6-13(17)18-2;1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h8-11H,3-7H2,1-2H3;4-5,10-11H,3,6-9H2,1-2H3/b;5-4-.

What are the key properties of methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 608.41 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 158002521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).