decyl 2-hydroxy-4-methylsulfinylbutanoate

C15H30O4S — CID 86689970

IUPACdecyl 2-hydroxy-4-methylsulfinylbutanoate
SMILESCCCCCCCCCCOC(=O)C(O)CCS(C)=O
InChIInChI=1S/C15H30O4S/c1-3-4-5-6-7-8-9-10-12-19-15(17)14(16)11-13-20(2)18/h14,16H,3-13H2,1-2H3
InChIKeyGTZXMTKANBFFRA-UHFFFAOYSA-N
MW306.47 g/mol
LogP2.80
Rot. Bonds13

About decyl 2-hydroxy-4-methylsulfinylbutanoate

decyl 2-hydroxy-4-methylsulfinylbutanoate (PubChem CID 86689970) has the molecular formula C15H30O4S and a molecular weight of 306.47 g/mol. Its IUPAC name is decyl 2-hydroxy-4-methylsulfinylbutanoate.

Molecular Properties

Compound Namedecyl 2-hydroxy-4-methylsulfinylbutanoate
PubChem CID86689970
Molecular FormulaC15H30O4S
Molecular Weight306.47 g/mol
Exact Mass306.19
IUPAC Namedecyl 2-hydroxy-4-methylsulfinylbutanoate
SMILESCCCCCCCCCCOC(=O)C(O)CCS(C)=O
InChIInChI=1S/C15H30O4S/c1-3-4-5-6-7-8-9-10-12-19-15(17)14(16)11-13-20(2)18/h14,16H,3-13H2,1-2H3
InChIKeyGTZXMTKANBFFRA-UHFFFAOYSA-N
XLogP2.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.80
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 decyl 2-hydroxy-4-methylsulfinylbutanoate?
The IUPAC name of decyl 2-hydroxy-4-methylsulfinylbutanoate (CID 86689970) is decyl 2-hydroxy-4-methylsulfinylbutanoate.
What is the SMILES notation for decyl 2-hydroxy-4-methylsulfinylbutanoate?
The canonical SMILES for decyl 2-hydroxy-4-methylsulfinylbutanoate is CCCCCCCCCCOC(=O)C(O)CCS(C)=O.
What is the InChIKey of decyl 2-hydroxy-4-methylsulfinylbutanoate?
The InChIKey is GTZXMTKANBFFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4S/c1-3-4-5-6-7-8-9-10-12-19-15(17)14(16)11-13-20(2)18/h14,16H,3-13H2,1-2H3.
What are the key properties of decyl 2-hydroxy-4-methylsulfinylbutanoate?
decyl 2-hydroxy-4-methylsulfinylbutanoate has a molecular weight of 306.47 g/mol, XLogP of 2.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-hydroxy-4-methylsulfinylbutanoate is sourced from PubChem (CID 86689970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).