methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate

C20H25Cl3O4 — CID 67534379

About methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 67534379) has the molecular formula C20H25Cl3O4 and a molecular weight of 435.78 g/mol. Its IUPAC name is methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
• PubChem CID: 67534379
• Molecular Formula: C20H25Cl3O4
• Molecular Weight: 435.78 g/mol
• Exact Mass: 434.08
• IUPAC Name: methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\CC1C(Cl)CC(O)C1COc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C20H25Cl3O4/c1-26-20(25)7-5-3-2-4-6-16-17(19(24)11-18(16)23)12-27-15-9-13(21)8-14(22)10-15/h2,4,8-10,16-19,24H,3,5-7,11-12H2,1H3/b4-2-
• InChIKey: XTXWHTARIZYNPP-RQOWECAXSA-N
• XLogP: 5.27
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.78
LogP ≤ 5	5.27
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate (CID 67534379) is methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\CC1C(Cl)CC(O)C1COc1cc(Cl)cc(Cl)c1.

What is the InChIKey of methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?

The InChIKey is XTXWHTARIZYNPP-RQOWECAXSA-N. The full InChI is InChI=1S/C20H25Cl3O4/c1-26-20(25)7-5-3-2-4-6-16-17(19(24)11-18(16)23)12-27-15-9-13(21)8-14(22)10-15/h2,4,8-10,16-19,24H,3,5-7,11-12H2,1H3/b4-2-.

What are the key properties of methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?

methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 435.78 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 67534379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).