methyl 11-(10-acetyloxydecylsulfanyl)undecanoate

C24H46O4S — CID 91692413

IUPACmethyl 11-(10-acetyloxydecylsulfanyl)undecanoate
SMILESCOC(=O)CCCCCCCCCCSCCCCCCCCCCOC(C)=O
InChIInChI=1S/C24H46O4S/c1-23(25)28-20-16-12-8-4-6-10-14-18-22-29-21-17-13-9-5-3-7-11-15-19-24(26)27-2/h3-22H2,1-2H3
InChIKeyMFDYUGYEUWBQOY-UHFFFAOYSA-N
MW430.70 g/mol
LogP7.09
Rot. Bonds22

About methyl 11-(10-acetyloxydecylsulfanyl)undecanoate

methyl 11-(10-acetyloxydecylsulfanyl)undecanoate (PubChem CID 91692413) has the molecular formula C24H46O4S and a molecular weight of 430.70 g/mol. Its IUPAC name is methyl 11-(10-acetyloxydecylsulfanyl)undecanoate.

Molecular Properties

Compound Namemethyl 11-(10-acetyloxydecylsulfanyl)undecanoate
PubChem CID91692413
Molecular FormulaC24H46O4S
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Namemethyl 11-(10-acetyloxydecylsulfanyl)undecanoate
SMILESCOC(=O)CCCCCCCCCCSCCCCCCCCCCOC(C)=O
InChIInChI=1S/C24H46O4S/c1-23(25)28-20-16-12-8-4-6-10-14-18-22-29-21-17-13-9-5-3-7-11-15-19-24(26)27-2/h3-22H2,1-2H3
InChIKeyMFDYUGYEUWBQOY-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.09
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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Related Compounds

Distearyl Thiodipropionate
CID 12738
Propanoic acid, 3,3'-thiobis-, didodecyl ester
CID 31250
Ditridecyl Thiodipropionate
CID 82751
Dimyristyl Thiodipropionate
CID 85489
Dicetyl Thiodipropionate
CID 76783
Octadecyl 3-[[3-(dodecyloxy)-3-oxopropyl]thio]propionate
CID 83140
Docosanoic acid, thiodi-2,1-ethanediyl ester
CID 3046169
12-Hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
2-((Trimethylstannyl)thio)ethyl stearate
CID 3019707
1-Oxa-6-thiacycloheptadecan-17-one
CID 137251
2-Mercaptoethyl palmitate
CID 109990
Dodecanoic acid, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 77958

Frequently Asked Questions

What is the IUPAC name of methyl 11-(10-acetyloxydecylsulfanyl)undecanoate?
The IUPAC name of methyl 11-(10-acetyloxydecylsulfanyl)undecanoate (CID 91692413) is methyl 11-(10-acetyloxydecylsulfanyl)undecanoate.
What is the SMILES notation for methyl 11-(10-acetyloxydecylsulfanyl)undecanoate?
The canonical SMILES for methyl 11-(10-acetyloxydecylsulfanyl)undecanoate is COC(=O)CCCCCCCCCCSCCCCCCCCCCOC(C)=O.
What is the InChIKey of methyl 11-(10-acetyloxydecylsulfanyl)undecanoate?
The InChIKey is MFDYUGYEUWBQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4S/c1-23(25)28-20-16-12-8-4-6-10-14-18-22-29-21-17-13-9-5-3-7-11-15-19-24(26)27-2/h3-22H2,1-2H3.
What are the key properties of methyl 11-(10-acetyloxydecylsulfanyl)undecanoate?
methyl 11-(10-acetyloxydecylsulfanyl)undecanoate has a molecular weight of 430.70 g/mol, XLogP of 7.09, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(10-acetyloxydecylsulfanyl)undecanoate is sourced from PubChem (CID 91692413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).