3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid

C22H36O4S — CID 11761108

IUPAC3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid
SMILESCCCCCCCCCCOc1ccc(OCCCSCCC(=O)O)cc1
InChIInChI=1S/C22H36O4S/c1-2-3-4-5-6-7-8-9-16-25-20-11-13-21(14-12-20)26-17-10-18-27-19-15-22(23)24/h11-14H,2-10,15-19H2,1H3,(H,23,24)
InChIKeyQSCGJBZCENICTK-UHFFFAOYSA-N
MW396.59 g/mol
LogP6.18
Rot. Bonds18

About 3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid

3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid (PubChem CID 11761108) has the molecular formula C22H36O4S and a molecular weight of 396.59 g/mol. Its IUPAC name is 3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid
PubChem CID11761108
Molecular FormulaC22H36O4S
Molecular Weight396.59 g/mol
Exact Mass396.23
IUPAC Name3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid
SMILESCCCCCCCCCCOc1ccc(OCCCSCCC(=O)O)cc1
InChIInChI=1S/C22H36O4S/c1-2-3-4-5-6-7-8-9-16-25-20-11-13-21(14-12-20)26-17-10-18-27-19-15-22(23)24/h11-14H,2-10,15-19H2,1H3,(H,23,24)
InChIKeyQSCGJBZCENICTK-UHFFFAOYSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 56.18
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 3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid?
The IUPAC name of 3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid (CID 11761108) is 3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid?
The canonical SMILES for 3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid is CCCCCCCCCCOc1ccc(OCCCSCCC(=O)O)cc1.
What is the InChIKey of 3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid?
The InChIKey is QSCGJBZCENICTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4S/c1-2-3-4-5-6-7-8-9-16-25-20-11-13-21(14-12-20)26-17-10-18-27-19-15-22(23)24/h11-14H,2-10,15-19H2,1H3,(H,23,24).
What are the key properties of 3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid?
3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid has a molecular weight of 396.59 g/mol, XLogP of 6.18, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-decoxyphenoxy)propylsulfanyl]propanoic acid is sourced from PubChem (CID 11761108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).