4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one

C23H36O4S — CID 142954552

IUPAC4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one
SMILESCCSCCCC(=O)O.COCc1cccc(CCCCC2CCC(=O)C2)c1
InChIInChI=1S/C17H24O2.C6H12O2S/c1-19-13-16-8-4-7-14(11-16)5-2-3-6-15-9-10-17(18)12-15;1-2-9-5-3-4-6(7)8/h4,7-8,11,15H,2-3,5-6,9-10,12-13H2,1H3;2-5H2,1H3,(H,7,8)
InChIKeyVKBZWABDVGSYKO-UHFFFAOYSA-N
MW408.60 g/mol
LogP5.52
Rot. Bonds12

About 4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one

4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one (PubChem CID 142954552) has the molecular formula C23H36O4S and a molecular weight of 408.60 g/mol. Its IUPAC name is 4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one.

Molecular Properties

Compound Name4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one
PubChem CID142954552
Molecular FormulaC23H36O4S
Molecular Weight408.60 g/mol
Exact Mass408.23
IUPAC Name4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one
SMILESCCSCCCC(=O)O.COCc1cccc(CCCCC2CCC(=O)C2)c1
InChIInChI=1S/C17H24O2.C6H12O2S/c1-19-13-16-8-4-7-14(11-16)5-2-3-6-15-9-10-17(18)12-15;1-2-9-5-3-4-6(7)8/h4,7-8,11,15H,2-3,5-6,9-10,12-13H2,1H3;2-5H2,1H3,(H,7,8)
InChIKeyVKBZWABDVGSYKO-UHFFFAOYSA-N
XLogP5.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one?
The IUPAC name of 4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one (CID 142954552) is 4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one.
What is the SMILES notation for 4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one?
The canonical SMILES for 4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one is CCSCCCC(=O)O.COCc1cccc(CCCCC2CCC(=O)C2)c1.
What is the InChIKey of 4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one?
The InChIKey is VKBZWABDVGSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2.C6H12O2S/c1-19-13-16-8-4-7-14(11-16)5-2-3-6-15-9-10-17(18)12-15;1-2-9-5-3-4-6(7)8/h4,7-8,11,15H,2-3,5-6,9-10,12-13H2,1H3;2-5H2,1H3,(H,7,8).
What are the key properties of 4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one?
4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one has a molecular weight of 408.60 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one is sourced from PubChem (CID 142954552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).