5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid

C24H38O5S — CID 11102211

IUPAC5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)CSCCCCC(=O)O)cc1
InChIInChI=1S/C24H38O5S/c1-2-3-4-5-6-7-8-10-17-28-22-13-15-23(16-14-22)29-19-21(25)20-30-18-11-9-12-24(26)27/h13-16H,2-12,17-20H2,1H3,(H,26,27)
InChIKeySSHQPAUJUVAQEU-UHFFFAOYSA-N
MW438.63 g/mol
LogP6.14
Rot. Bonds20

About 5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid

5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid (PubChem CID 11102211) has the molecular formula C24H38O5S and a molecular weight of 438.63 g/mol. Its IUPAC name is 5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid
PubChem CID11102211
Molecular FormulaC24H38O5S
Molecular Weight438.63 g/mol
Exact Mass438.24
IUPAC Name5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)CSCCCCC(=O)O)cc1
InChIInChI=1S/C24H38O5S/c1-2-3-4-5-6-7-8-10-17-28-22-13-15-23(16-14-22)29-19-21(25)20-30-18-11-9-12-24(26)27/h13-16H,2-12,17-20H2,1H3,(H,26,27)
InChIKeySSHQPAUJUVAQEU-UHFFFAOYSA-N
XLogP6.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 56.14
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 5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid?
The IUPAC name of 5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid (CID 11102211) is 5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid.
What is the SMILES notation for 5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid?
The canonical SMILES for 5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid is CCCCCCCCCCOc1ccc(OCC(=O)CSCCCCC(=O)O)cc1.
What is the InChIKey of 5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid?
The InChIKey is SSHQPAUJUVAQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5S/c1-2-3-4-5-6-7-8-10-17-28-22-13-15-23(16-14-22)29-19-21(25)20-30-18-11-9-12-24(26)27/h13-16H,2-12,17-20H2,1H3,(H,26,27).
What are the key properties of 5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid?
5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid has a molecular weight of 438.63 g/mol, XLogP of 6.14, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylpentanoic acid is sourced from PubChem (CID 11102211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).