5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one

C20H33NO3S — CID 58521042

IUPAC5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one
SMILESCCCCCCCCC1(C)SC(=O)C=C1OCC(=O)N1CCCCC1
InChIInChI=1S/C20H33NO3S/c1-3-4-5-6-7-9-12-20(2)17(15-19(23)25-20)24-16-18(22)21-13-10-8-11-14-21/h15H,3-14,16H2,1-2H3
InChIKeyOZOYSQVCWBJQNH-UHFFFAOYSA-N
MW367.56 g/mol
LogP4.68
Rot. Bonds10

About 5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one

5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one (PubChem CID 58521042) has the molecular formula C20H33NO3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one.

Molecular Properties

Compound Name5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one
PubChem CID58521042
Molecular FormulaC20H33NO3S
Molecular Weight367.56 g/mol
Exact Mass367.22
IUPAC Name5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one
SMILESCCCCCCCCC1(C)SC(=O)C=C1OCC(=O)N1CCCCC1
InChIInChI=1S/C20H33NO3S/c1-3-4-5-6-7-9-12-20(2)17(15-19(23)25-20)24-16-18(22)21-13-10-8-11-14-21/h15H,3-14,16H2,1-2H3
InChIKeyOZOYSQVCWBJQNH-UHFFFAOYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one
CID 90364649
4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one
CID 70948757
tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate
CID 10066880
methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
CID 10040479
[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
CID 10359032
[1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate
CID 11279894
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one
CID 143906707
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 112978566
(E)-1-(azocan-1-yl)dec-3-en-1-one
CID 71738791
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one?
The IUPAC name of 5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one (CID 58521042) is 5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one.
What is the SMILES notation for 5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one?
The canonical SMILES for 5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one is CCCCCCCCC1(C)SC(=O)C=C1OCC(=O)N1CCCCC1.
What is the InChIKey of 5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one?
The InChIKey is OZOYSQVCWBJQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3S/c1-3-4-5-6-7-9-12-20(2)17(15-19(23)25-20)24-16-18(22)21-13-10-8-11-14-21/h15H,3-14,16H2,1-2H3.
What are the key properties of 5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one?
5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one has a molecular weight of 367.56 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one is sourced from PubChem (CID 58521042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).