ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate

C19H36O6S2 — CID 118267091

IUPACethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
SMILESCCOC(=O)CCCCSCCOCCOCCSCCCC(=O)OCC
InChIInChI=1S/C19H36O6S2/c1-3-24-18(20)8-5-6-14-26-16-12-22-10-11-23-13-17-27-15-7-9-19(21)25-4-2/h3-17H2,1-2H3
InChIKeyTVLPGVUYAUFMIP-UHFFFAOYSA-N
MW424.63 g/mol
LogP3.56
Rot. Bonds20

About ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate

ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate (PubChem CID 118267091) has the molecular formula C19H36O6S2 and a molecular weight of 424.63 g/mol. Its IUPAC name is ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
PubChem CID118267091
Molecular FormulaC19H36O6S2
Molecular Weight424.63 g/mol
Exact Mass424.20
IUPAC Nameethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
SMILESCCOC(=O)CCCCSCCOCCOCCSCCCC(=O)OCC
InChIInChI=1S/C19H36O6S2/c1-3-24-18(20)8-5-6-14-26-16-12-22-10-11-23-13-17-27-15-7-9-19(21)25-4-2/h3-17H2,1-2H3
InChIKeyTVLPGVUYAUFMIP-UHFFFAOYSA-N
XLogP3.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144
diethyl hexanedioate
CID 160747628
ethyl 10-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]decanoate
CID 118671454
diethyl icosanedioate
CID 5058538
ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 59305885
ethyl 16-butoxyhexadecanoate
CID 56991029
ethyl 6-[2-(3-methoxypropoxy)ethoxy]hexanoate
CID 103176658
ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
CID 66105497
ethyl 10-ethylperoxy-10-oxodecanoate
CID 23158818
ethyl 11-acetylsulfanylundecanoate
CID 122387380
2-[2-(2-ethoxyethoxy)ethoxy]ethyl hexadecanoate
CID 150033358
ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121469676

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate?
The IUPAC name of ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate (CID 118267091) is ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate.
What is the SMILES notation for ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate?
The canonical SMILES for ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate is CCOC(=O)CCCCSCCOCCOCCSCCCC(=O)OCC.
What is the InChIKey of ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate?
The InChIKey is TVLPGVUYAUFMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6S2/c1-3-24-18(20)8-5-6-14-26-16-12-22-10-11-23-13-17-27-15-7-9-19(21)25-4-2/h3-17H2,1-2H3.
What are the key properties of ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate?
ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate has a molecular weight of 424.63 g/mol, XLogP of 3.56, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate is sourced from PubChem (CID 118267091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).