dodecyl 2-hydroxy-4-methylsulfinylbutanoate

C17H34O4S — CID 86689972

IUPACdodecyl 2-hydroxy-4-methylsulfinylbutanoate
SMILESCCCCCCCCCCCCOC(=O)C(O)CCS(C)=O
InChIInChI=1S/C17H34O4S/c1-3-4-5-6-7-8-9-10-11-12-14-21-17(19)16(18)13-15-22(2)20/h16,18H,3-15H2,1-2H3
InChIKeyAHVCLQFJICOMIW-UHFFFAOYSA-N
MW334.52 g/mol
LogP3.58
Rot. Bonds15

About dodecyl 2-hydroxy-4-methylsulfinylbutanoate

dodecyl 2-hydroxy-4-methylsulfinylbutanoate (PubChem CID 86689972) has the molecular formula C17H34O4S and a molecular weight of 334.52 g/mol. Its IUPAC name is dodecyl 2-hydroxy-4-methylsulfinylbutanoate.

Molecular Properties

Compound Namedodecyl 2-hydroxy-4-methylsulfinylbutanoate
PubChem CID86689972
Molecular FormulaC17H34O4S
Molecular Weight334.52 g/mol
Exact Mass334.22
IUPAC Namedodecyl 2-hydroxy-4-methylsulfinylbutanoate
SMILESCCCCCCCCCCCCOC(=O)C(O)CCS(C)=O
InChIInChI=1S/C17H34O4S/c1-3-4-5-6-7-8-9-10-11-12-14-21-17(19)16(18)13-15-22(2)20/h16,18H,3-15H2,1-2H3
InChIKeyAHVCLQFJICOMIW-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 53.58
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 dodecyl 2-hydroxy-4-methylsulfinylbutanoate?
The IUPAC name of dodecyl 2-hydroxy-4-methylsulfinylbutanoate (CID 86689972) is dodecyl 2-hydroxy-4-methylsulfinylbutanoate.
What is the SMILES notation for dodecyl 2-hydroxy-4-methylsulfinylbutanoate?
The canonical SMILES for dodecyl 2-hydroxy-4-methylsulfinylbutanoate is CCCCCCCCCCCCOC(=O)C(O)CCS(C)=O.
What is the InChIKey of dodecyl 2-hydroxy-4-methylsulfinylbutanoate?
The InChIKey is AHVCLQFJICOMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4S/c1-3-4-5-6-7-8-9-10-11-12-14-21-17(19)16(18)13-15-22(2)20/h16,18H,3-15H2,1-2H3.
What are the key properties of dodecyl 2-hydroxy-4-methylsulfinylbutanoate?
dodecyl 2-hydroxy-4-methylsulfinylbutanoate has a molecular weight of 334.52 g/mol, XLogP of 3.58, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-hydroxy-4-methylsulfinylbutanoate is sourced from PubChem (CID 86689972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).