methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate

C25H36O5S — CID 54217246

IUPACmethyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate
SMILESCCCCCC=CC(Sc1ccccc1)C1C(OC(C)OCC)CC(=O)C1C(=O)OC
InChIInChI=1S/C25H36O5S/c1-5-7-8-9-13-16-22(31-19-14-11-10-12-15-19)24-21(30-18(3)29-6-2)17-20(26)23(24)25(27)28-4/h10-16,18,21-24H,5-9,17H2,1-4H3
InChIKeyQABPKKGGOYAOPR-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.43
Rot. Bonds13

About methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate

methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate (PubChem CID 54217246) has the molecular formula C25H36O5S and a molecular weight of 448.63 g/mol. Its IUPAC name is methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate
PubChem CID54217246
Molecular FormulaC25H36O5S
Molecular Weight448.63 g/mol
Exact Mass448.23
IUPAC Namemethyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate
SMILESCCCCCC=CC(Sc1ccccc1)C1C(OC(C)OCC)CC(=O)C1C(=O)OC
InChIInChI=1S/C25H36O5S/c1-5-7-8-9-13-16-22(31-19-14-11-10-12-15-19)24-21(30-18(3)29-6-2)17-20(26)23(24)25(27)28-4/h10-16,18,21-24H,5-9,17H2,1-4H3
InChIKeyQABPKKGGOYAOPR-UHFFFAOYSA-N
XLogP5.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate (CID 54217246) is methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate is CCCCCC=CC(Sc1ccccc1)C1C(OC(C)OCC)CC(=O)C1C(=O)OC.
What is the InChIKey of methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate?
The InChIKey is QABPKKGGOYAOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5S/c1-5-7-8-9-13-16-22(31-19-14-11-10-12-15-19)24-21(30-18(3)29-6-2)17-20(26)23(24)25(27)28-4/h10-16,18,21-24H,5-9,17H2,1-4H3.
What are the key properties of methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate?
methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate has a molecular weight of 448.63 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 54217246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).