methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate

C21H28O3S — CID 13014518

IUPACmethyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
SMILESCCCCC/C=C/C(Sc1ccccc1)C1CCC(=O)C1C(=O)OC
InChIInChI=1S/C21H28O3S/c1-3-4-5-6-10-13-19(25-16-11-8-7-9-12-16)17-14-15-18(22)20(17)21(23)24-2/h7-13,17,19-20H,3-6,14-15H2,1-2H3/b13-10+
InChIKeyIPCIWIDTGRVKGV-JLHYYAGUSA-N
MW360.52 g/mol
LogP5.05
Rot. Bonds9

About methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate

methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate (PubChem CID 13014518) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
PubChem CID13014518
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Namemethyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
SMILESCCCCC/C=C/C(Sc1ccccc1)C1CCC(=O)C1C(=O)OC
InChIInChI=1S/C21H28O3S/c1-3-4-5-6-10-13-19(25-16-11-8-7-9-12-16)17-14-15-18(22)20(17)21(23)24-2/h7-13,17,19-20H,3-6,14-15H2,1-2H3/b13-10+
InChIKeyIPCIWIDTGRVKGV-JLHYYAGUSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate (CID 13014518) is methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate is CCCCC/C=C/C(Sc1ccccc1)C1CCC(=O)C1C(=O)OC.
What is the InChIKey of methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The InChIKey is IPCIWIDTGRVKGV-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H28O3S/c1-3-4-5-6-10-13-19(25-16-11-8-7-9-12-16)17-14-15-18(22)20(17)21(23)24-2/h7-13,17,19-20H,3-6,14-15H2,1-2H3/b13-10+.
What are the key properties of methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate has a molecular weight of 360.52 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 13014518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).