ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate

C26H50O3S — CID 54014366

IUPACethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCSC(C)(C)C(=O)CC(=O)OCC
InChIInChI=1S/C26H50O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-26(3,4)24(27)23-25(28)29-6-2/h5-23H2,1-4H3
InChIKeyKUOMEISQEFFISV-UHFFFAOYSA-N
MW442.75 g/mol
LogP8.28
Rot. Bonds22

About ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate

ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate (PubChem CID 54014366) has the molecular formula C26H50O3S and a molecular weight of 442.75 g/mol. Its IUPAC name is ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate
PubChem CID54014366
Molecular FormulaC26H50O3S
Molecular Weight442.75 g/mol
Exact Mass442.35
IUPAC Nameethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCSC(C)(C)C(=O)CC(=O)OCC
InChIInChI=1S/C26H50O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-26(3,4)24(27)23-25(28)29-6-2/h5-23H2,1-4H3
InChIKeyKUOMEISQEFFISV-UHFFFAOYSA-N
XLogP8.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.75
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-acetylsulfanylpropanoyl)propanedioate
CID 13490603
Ethyl 4-octadecylsulfanyl-3-oxobutanoate
CID 19968695
Ethyl 2-acetyl-5-methylsulfanyl-3-oxopentanoate
CID 20070569
4-Methyl-4-octadecylsulfanyl-3-oxopentanoic acid
CID 20313369
Ethyl (2-ethylthio2-methylpropionyl)acetate
CID 53934448
2-Dodecylsulfanylethyl 3-oxobutanoate
CID 54305342
3-Dodecylsulfanylpropyl 3-oxobutanoate
CID 54535816
Ethyl 5-(t-butylthio)-2,2-dimethyl-oxo-pentanoate
CID 86639991
Ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate
CID 88824316
2,2-Dimethylpropyl 2-acetyl-5-tert-butylsulfanylpentanoate
CID 118603837
Propyl 2-acetyl-5-methylsulfanylpentanoate
CID 118606373
(2-Ethylsulfanyl-2-methylpentyl) 3-oxobutanoate
CID 126500073

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate?
The IUPAC name of ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate (CID 54014366) is ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate.
What is the SMILES notation for ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate?
The canonical SMILES for ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate is CCCCCCCCCCCCCCCCCCSC(C)(C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate?
The InChIKey is KUOMEISQEFFISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-26(3,4)24(27)23-25(28)29-6-2/h5-23H2,1-4H3.
What are the key properties of ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate?
ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate has a molecular weight of 442.75 g/mol, XLogP of 8.28, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-octadecylsulfanyl-3-oxopentanoate is sourced from PubChem (CID 54014366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).