methyl 11-methylsulfanylundecanoate

C13H26O2S — CID 15934917

IUPACmethyl 11-methylsulfanylundecanoate
SMILESCOC(=O)CCCCCCCCCCSC
InChIInChI=1S/C13H26O2S/c1-15-13(14)11-9-7-5-3-4-6-8-10-12-16-2/h3-12H2,1-2H3
InChIKeyHVVVGQFPKNQYGE-UHFFFAOYSA-N
MW246.42 g/mol
LogP4.03
Rot. Bonds11

About methyl 11-methylsulfanylundecanoate

methyl 11-methylsulfanylundecanoate (PubChem CID 15934917) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is methyl 11-methylsulfanylundecanoate.

Molecular Properties

Compound Namemethyl 11-methylsulfanylundecanoate
PubChem CID15934917
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Namemethyl 11-methylsulfanylundecanoate
SMILESCOC(=O)CCCCCCCCCCSC
InChIInChI=1S/C13H26O2S/c1-15-13(14)11-9-7-5-3-4-6-8-10-12-16-2/h3-12H2,1-2H3
InChIKeyHVVVGQFPKNQYGE-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 11-methylsulfanylundecanoate?
The IUPAC name of methyl 11-methylsulfanylundecanoate (CID 15934917) is methyl 11-methylsulfanylundecanoate.
What is the SMILES notation for methyl 11-methylsulfanylundecanoate?
The canonical SMILES for methyl 11-methylsulfanylundecanoate is COC(=O)CCCCCCCCCCSC.
What is the InChIKey of methyl 11-methylsulfanylundecanoate?
The InChIKey is HVVVGQFPKNQYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-15-13(14)11-9-7-5-3-4-6-8-10-12-16-2/h3-12H2,1-2H3.
What are the key properties of methyl 11-methylsulfanylundecanoate?
methyl 11-methylsulfanylundecanoate has a molecular weight of 246.42 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-methylsulfanylundecanoate is sourced from PubChem (CID 15934917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).