3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid

C26H42O5S — CID 11027021

IUPAC3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1
InChIInChI=1S/C26H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-30-24-14-16-25(17-15-24)31-21-23(27)22-32-20-18-26(28)29/h14-17H,2-13,18-22H2,1H3,(H,28,29)
InChIKeyUAZOBYLSJYHTSE-UHFFFAOYSA-N
MW466.68 g/mol
LogP6.92
Rot. Bonds22

About 3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid

3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid (PubChem CID 11027021) has the molecular formula C26H42O5S and a molecular weight of 466.68 g/mol. Its IUPAC name is 3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid
PubChem CID11027021
Molecular FormulaC26H42O5S
Molecular Weight466.68 g/mol
Exact Mass466.28
IUPAC Name3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1
InChIInChI=1S/C26H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-30-24-14-16-25(17-15-24)31-21-23(27)22-32-20-18-26(28)29/h14-17H,2-13,18-22H2,1H3,(H,28,29)
InChIKeyUAZOBYLSJYHTSE-UHFFFAOYSA-N
XLogP6.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid (CID 11027021) is 3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid is CCCCCCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1.
What is the InChIKey of 3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid?
The InChIKey is UAZOBYLSJYHTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-30-24-14-16-25(17-15-24)31-21-23(27)22-32-20-18-26(28)29/h14-17H,2-13,18-22H2,1H3,(H,28,29).
What are the key properties of 3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid?
3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid has a molecular weight of 466.68 g/mol, XLogP of 6.92, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(4-tetradecoxyphenoxy)propyl]sulfanylpropanoic acid is sourced from PubChem (CID 11027021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).