3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid

C26H36O3S — CID 57092011

IUPAC3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCO)c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C26H36O3S/c27-20-18-25(30-21-19-26(28)29)24-17-11-10-16-23(24)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h5,7-8,10-11,13-14,16-17,25,27H,1-4,6,9,12,15,18-21H2,(H,28,29)
InChIKeyDNIVFJHFXOLCTL-UHFFFAOYSA-N
MW428.64 g/mol
LogP6.44
Rot. Bonds16

About 3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid

3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid (PubChem CID 57092011) has the molecular formula C26H36O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is 3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid
PubChem CID57092011
Molecular FormulaC26H36O3S
Molecular Weight428.64 g/mol
Exact Mass428.24
IUPAC Name3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCO)c1ccccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C26H36O3S/c27-20-18-25(30-21-19-26(28)29)24-17-11-10-16-23(24)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h5,7-8,10-11,13-14,16-17,25,27H,1-4,6,9,12,15,18-21H2,(H,28,29)
InChIKeyDNIVFJHFXOLCTL-UHFFFAOYSA-N
XLogP6.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid (CID 57092011) is 3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid is O=C(O)CCSC(CCO)c1ccccc1CCCCCCCCc1ccccc1.
What is the InChIKey of 3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid?
The InChIKey is DNIVFJHFXOLCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3S/c27-20-18-25(30-21-19-26(28)29)24-17-11-10-16-23(24)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h5,7-8,10-11,13-14,16-17,25,27H,1-4,6,9,12,15,18-21H2,(H,28,29).
What are the key properties of 3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid?
3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid has a molecular weight of 428.64 g/mol, XLogP of 6.44, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid is sourced from PubChem (CID 57092011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).