3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid

C24H34O4S — CID 19817964

IUPAC3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid
SMILESCCCCCCCCCCC#Cc1ccccc1C(CC(=O)O)SCCC(=O)O
InChIInChI=1S/C24H34O4S/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-16-21(20)22(19-24(27)28)29-18-17-23(25)26/h12-13,15-16,22H,2-10,17-19H2,1H3,(H,25,26)(H,27,28)
InChIKeyKSXGLHOAUZMVJD-UHFFFAOYSA-N
MW418.60 g/mol
LogP6.29
Rot. Bonds15

About 3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid

3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid (PubChem CID 19817964) has the molecular formula C24H34O4S and a molecular weight of 418.60 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid
PubChem CID19817964
Molecular FormulaC24H34O4S
Molecular Weight418.60 g/mol
Exact Mass418.22
IUPAC Name3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid
SMILESCCCCCCCCCCC#Cc1ccccc1C(CC(=O)O)SCCC(=O)O
InChIInChI=1S/C24H34O4S/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-16-21(20)22(19-24(27)28)29-18-17-23(25)26/h12-13,15-16,22H,2-10,17-19H2,1H3,(H,25,26)(H,27,28)
InChIKeyKSXGLHOAUZMVJD-UHFFFAOYSA-N
XLogP6.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
1,2-bis(oct-1-ynyl)benzene
CID 11087701
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
tridec-1-ynylbenzene
CID 19991064
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
3-(2-dodecylphenyl)-3-(2-sulfoethylsulfanyl)propanoic acid
CID 88608899
3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid
CID 54072921
3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid
CID 152765067
ethane;non-1-ynylbenzene
CID 143616673
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid (CID 19817964) is 3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid is CCCCCCCCCCC#Cc1ccccc1C(CC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid?
The InChIKey is KSXGLHOAUZMVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4S/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-16-21(20)22(19-24(27)28)29-18-17-23(25)26/h12-13,15-16,22H,2-10,17-19H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid?
3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid has a molecular weight of 418.60 g/mol, XLogP of 6.29, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-3-(2-dodec-1-ynylphenyl)propanoic acid is sourced from PubChem (CID 19817964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).