methyl 3-(11-hydroxyundecylsulfanyl)propanoate

C15H30O3S — CID 169448070

IUPACmethyl 3-(11-hydroxyundecylsulfanyl)propanoate
SMILESCOC(=O)CCSCCCCCCCCCCCO
InChIInChI=1S/C15H30O3S/c1-18-15(17)11-14-19-13-10-8-6-4-2-3-5-7-9-12-16/h16H,2-14H2,1H3
InChIKeyFNGRXYFTKFGAQF-UHFFFAOYSA-N
MW290.47 g/mol
LogP3.79
Rot. Bonds14

About methyl 3-(11-hydroxyundecylsulfanyl)propanoate

methyl 3-(11-hydroxyundecylsulfanyl)propanoate (PubChem CID 169448070) has the molecular formula C15H30O3S and a molecular weight of 290.47 g/mol. Its IUPAC name is methyl 3-(11-hydroxyundecylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(11-hydroxyundecylsulfanyl)propanoate
PubChem CID169448070
Molecular FormulaC15H30O3S
Molecular Weight290.47 g/mol
Exact Mass290.19
IUPAC Namemethyl 3-(11-hydroxyundecylsulfanyl)propanoate
SMILESCOC(=O)CCSCCCCCCCCCCCO
InChIInChI=1S/C15H30O3S/c1-18-15(17)11-14-19-13-10-8-6-4-2-3-5-7-9-12-16/h16H,2-14H2,1H3
InChIKeyFNGRXYFTKFGAQF-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(11-hydroxyundecylsulfanyl)propanoate?
The IUPAC name of methyl 3-(11-hydroxyundecylsulfanyl)propanoate (CID 169448070) is methyl 3-(11-hydroxyundecylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(11-hydroxyundecylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(11-hydroxyundecylsulfanyl)propanoate is COC(=O)CCSCCCCCCCCCCCO.
What is the InChIKey of methyl 3-(11-hydroxyundecylsulfanyl)propanoate?
The InChIKey is FNGRXYFTKFGAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3S/c1-18-15(17)11-14-19-13-10-8-6-4-2-3-5-7-9-12-16/h16H,2-14H2,1H3.
What are the key properties of methyl 3-(11-hydroxyundecylsulfanyl)propanoate?
methyl 3-(11-hydroxyundecylsulfanyl)propanoate has a molecular weight of 290.47 g/mol, XLogP of 3.79, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(11-hydroxyundecylsulfanyl)propanoate is sourced from PubChem (CID 169448070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).