dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate

C28H54O4S — CID 583237

IUPACdodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate
SMILESCCCCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H54O4S/c1-3-5-7-9-11-13-15-17-19-21-23-31-27(29)25-33-26-28(30)32-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyTVYHCEXFDOSFIF-UHFFFAOYSA-N
MW486.80 g/mol
LogP8.65
Rot. Bonds26

About dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate

dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate (PubChem CID 583237) has the molecular formula C28H54O4S and a molecular weight of 486.80 g/mol. Its IUPAC name is dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate.

Molecular Properties

Compound Namedodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate
PubChem CID583237
Molecular FormulaC28H54O4S
Molecular Weight486.80 g/mol
Exact Mass486.37
IUPAC Namedodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate
SMILESCCCCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C28H54O4S/c1-3-5-7-9-11-13-15-17-19-21-23-31-27(29)25-33-26-28(30)32-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyTVYHCEXFDOSFIF-UHFFFAOYSA-N
XLogP8.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate?
The IUPAC name of dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate (CID 583237) is dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate.
What is the SMILES notation for dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate?
The canonical SMILES for dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate is CCCCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate?
The InChIKey is TVYHCEXFDOSFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4S/c1-3-5-7-9-11-13-15-17-19-21-23-31-27(29)25-33-26-28(30)32-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3.
What are the key properties of dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate?
dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate has a molecular weight of 486.80 g/mol, XLogP of 8.65, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(2-dodecoxy-2-oxoethyl)sulfanylacetate is sourced from PubChem (CID 583237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).