methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate

C22H31F3O4 — CID 10645562

About methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate

methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate (PubChem CID 10645562) has the molecular formula C22H31F3O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

• Compound Name: methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate
• PubChem CID: 10645562
• Molecular Formula: C22H31F3O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.22
• IUPAC Name: methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate
• SMILES: CCCCCC/C=C/C1(O)C=C(C(F)(F)F)C(=O)/C1=C/CCCCCC(=O)OC
• InChI: InChI=1S/C22H31F3O4/c1-3-4-5-6-9-12-15-21(28)16-18(22(23,24)25)20(27)17(21)13-10-7-8-11-14-19(26)29-2/h12-13,15-16,28H,3-11,14H2,1-2H3/b15-12+,17-13-
• InChIKey: QWIBLXQCGONWDH-GXDIDPINSA-N
• XLogP: 5.37
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate?

The IUPAC name of methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate (CID 10645562) is methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate.

What is the SMILES notation for methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate?

The canonical SMILES for methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate is CCCCCC/C=C/C1(O)C=C(C(F)(F)F)C(=O)/C1=C/CCCCCC(=O)OC.

What is the InChIKey of methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate?

The InChIKey is QWIBLXQCGONWDH-GXDIDPINSA-N. The full InChI is InChI=1S/C22H31F3O4/c1-3-4-5-6-9-12-15-21(28)16-18(22(23,24)25)20(27)17(21)13-10-7-8-11-14-19(26)29-2/h12-13,15-16,28H,3-11,14H2,1-2H3/b15-12+,17-13-.

What are the key properties of methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate?

methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 416.48 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7E)-7-[2-hydroxy-2-[(E)-oct-1-enyl]-5-oxo-4-(trifluoromethyl)cyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 10645562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).