2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate

C16H30O8S — CID 22162014

IUPAC2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate
SMILESCCOCCOCCOC(=O)C(O)CC(=O)SCCOCCOCC
InChIInChI=1S/C16H30O8S/c1-3-20-5-7-22-9-10-24-16(19)14(17)13-15(18)25-12-11-23-8-6-21-4-2/h14,17H,3-13H2,1-2H3
InChIKeyVGLVQMHZHGLLDB-UHFFFAOYSA-N
MW382.48 g/mol
LogP0.65
Rot. Bonds17

About 2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate

2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate (PubChem CID 22162014) has the molecular formula C16H30O8S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate
PubChem CID22162014
Molecular FormulaC16H30O8S
Molecular Weight382.48 g/mol
Exact Mass382.17
IUPAC Name2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate
SMILESCCOCCOCCOC(=O)C(O)CC(=O)SCCOCCOCC
InChIInChI=1S/C16H30O8S/c1-3-20-5-7-22-9-10-24-16(19)14(17)13-15(18)25-12-11-23-8-6-21-4-2/h14,17H,3-13H2,1-2H3
InChIKeyVGLVQMHZHGLLDB-UHFFFAOYSA-N
XLogP0.65
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Propan-2-yl 2-hydroxy-4-(methylsulfanyl)butanoate
CID 10130325
Ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 134918367
Methyl 4-butylsulfanyl-2-hydroxybutanoate
CID 154647598
ethyl (2R)-4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 12026221
ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
CID 12026222
Butanoic acid, 2-hydroxy-4-(methylthio)-, propyl ester
CID 10058414
Butanoic acid, 2-hydroxy-4-(methylthio)-, butyl ester
CID 10398081
dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate
CID 14264453
3-Methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate
CID 18454336
n-Butyl 4-ethylthio-2-hydroxy-3-methyl-4-oxobutyrate
CID 19922580
Methyl 4-t-butylthio-2-hydroxy-3-methyl-4-oxobutyrate
CID 19922588
Butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
CID 19922595

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate (CID 22162014) is 2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate is CCOCCOCCOC(=O)C(O)CC(=O)SCCOCCOCC.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate?
The InChIKey is VGLVQMHZHGLLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O8S/c1-3-20-5-7-22-9-10-24-16(19)14(17)13-15(18)25-12-11-23-8-6-21-4-2/h14,17H,3-13H2,1-2H3.
What are the key properties of 2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate?
2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate has a molecular weight of 382.48 g/mol, XLogP of 0.65, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl 4-[2-(2-ethoxyethoxy)ethylsulfanyl]-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 22162014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).