ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate

C16H26O6S2 — CID 42626259

IUPACethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CCSCCSCCC(=O)CC(=O)OCC
InChIInChI=1S/C16H26O6S2/c1-3-21-15(19)11-13(17)5-7-23-9-10-24-8-6-14(18)12-16(20)22-4-2/h3-12H2,1-2H3
InChIKeyCEKKINKZEBFLSD-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.28
Rot. Bonds15

About ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate

ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate (PubChem CID 42626259) has the molecular formula C16H26O6S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
PubChem CID42626259
Molecular FormulaC16H26O6S2
Molecular Weight378.51 g/mol
Exact Mass378.12
IUPAC Nameethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CCSCCSCCC(=O)CC(=O)OCC
InChIInChI=1S/C16H26O6S2/c1-3-21-15(19)11-13(17)5-7-23-9-10-24-8-6-14(18)12-16(20)22-4-2/h3-12H2,1-2H3
InChIKeyCEKKINKZEBFLSD-UHFFFAOYSA-N
XLogP2.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3,16-dioxooctadecanedioate
CID 23533061
ethyl 3-oxoheptanoate
CID 559036
ethyl 6-ethylsulfanyl-4-oxohexanoate
CID 116504877
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl (E)-6-methyl-3-oxooct-6-enoate
CID 10798015
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
ethyl 7-methyl-3-oxooct-7-enoate
CID 86161613
ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
CID 154659479
ethyl 6,6-difluoro-3,5-dioxohexanoate
CID 141484387
1-(3-oxopentylsulfanyl)pentan-3-one
CID 15238666
potassium;diethyl propanedioate;sulfanide
CID 159289328

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate?
The IUPAC name of ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate (CID 42626259) is ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate.
What is the SMILES notation for ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate?
The canonical SMILES for ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate is CCOC(=O)CC(=O)CCSCCSCCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate?
The InChIKey is CEKKINKZEBFLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6S2/c1-3-21-15(19)11-13(17)5-7-23-9-10-24-8-6-14(18)12-16(20)22-4-2/h3-12H2,1-2H3.
What are the key properties of ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate?
ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate has a molecular weight of 378.51 g/mol, XLogP of 2.28, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate is sourced from PubChem (CID 42626259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).