3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid

C26H40O5S2 — CID 70382183

IUPAC3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid
SMILESCCCCCCC=CCCCCc1ccccc1C(SCCC(=O)O)C(O)CSCC(=O)O
InChIInChI=1S/C26H40O5S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)26(33-18-17-24(28)29)23(27)19-32-20-25(30)31/h7-8,12-13,15-16,23,26-27H,2-6,9-11,14,17-20H2,1H3,(H,28,29)(H,30,31)
InChIKeyWOVJJLCCAYADAL-UHFFFAOYSA-N
MW496.74 g/mol
LogP6.35
Rot. Bonds20

About 3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid

3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid (PubChem CID 70382183) has the molecular formula C26H40O5S2 and a molecular weight of 496.74 g/mol. Its IUPAC name is 3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid
PubChem CID70382183
Molecular FormulaC26H40O5S2
Molecular Weight496.74 g/mol
Exact Mass496.23
IUPAC Name3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid
SMILESCCCCCCC=CCCCCc1ccccc1C(SCCC(=O)O)C(O)CSCC(=O)O
InChIInChI=1S/C26H40O5S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)26(33-18-17-24(28)29)23(27)19-32-20-25(30)31/h7-8,12-13,15-16,23,26-27H,2-6,9-11,14,17-20H2,1H3,(H,28,29)(H,30,31)
InChIKeyWOVJJLCCAYADAL-UHFFFAOYSA-N
XLogP6.35
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid (CID 70382183) is 3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid is CCCCCCC=CCCCCc1ccccc1C(SCCC(=O)O)C(O)CSCC(=O)O.
What is the InChIKey of 3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid?
The InChIKey is WOVJJLCCAYADAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O5S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)26(33-18-17-24(28)29)23(27)19-32-20-25(30)31/h7-8,12-13,15-16,23,26-27H,2-6,9-11,14,17-20H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid?
3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid has a molecular weight of 496.74 g/mol, XLogP of 6.35, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid is sourced from PubChem (CID 70382183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).