methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C23H31BrO5 — CID 22833114

About methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 22833114) has the molecular formula C23H31BrO5 and a molecular weight of 467.40 g/mol. Its IUPAC name is methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
• PubChem CID: 22833114
• Molecular Formula: C23H31BrO5
• Molecular Weight: 467.40 g/mol
• Exact Mass: 466.14
• IUPAC Name: methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
• SMILES: CCCCC/C=C\CC1(OC(C)=O)C=C(Br)C(=O)/C1=C/C=C/CCCC(=O)OC
• InChI: InChI=1S/C23H31BrO5/c1-4-5-6-7-10-13-16-23(29-18(2)25)17-20(24)22(27)19(23)14-11-8-9-12-15-21(26)28-3/h8,10-11,13-14,17H,4-7,9,12,15-16H2,1-3H3/b11-8+,13-10-,19-14-
• InChIKey: PZZGEYIHKTYLQG-NNZILRMVSA-N
• XLogP: 5.50
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.40
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

The IUPAC name of methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 22833114) is methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

What is the SMILES notation for methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

The canonical SMILES for methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CCCCC/C=C\CC1(OC(C)=O)C=C(Br)C(=O)/C1=C/C=C/CCCC(=O)OC.

What is the InChIKey of methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

The InChIKey is PZZGEYIHKTYLQG-NNZILRMVSA-N. The full InChI is InChI=1S/C23H31BrO5/c1-4-5-6-7-10-13-16-23(29-18(2)25)17-20(24)22(27)19(23)14-11-8-9-12-15-21(26)28-3/h8,10-11,13-14,17H,4-7,9,12,15-16H2,1-3H3/b11-8+,13-10-,19-14-.

What are the key properties of methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?

methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 467.40 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,7E)-7-[2-acetyloxy-4-bromo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 22833114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).