3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid

C25H38O4S2 — CID 14097583

IUPAC3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCC/C=C/c1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C25H38O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)25(30-19-17-23(26)27)31-20-18-24(28)29/h11-16,25H,2-10,17-20H2,1H3,(H,26,27)(H,28,29)/b14-11+
InChIKeyUSNXDIGYHYCXRZ-SDNWHVSQSA-N
MW466.71 g/mol
LogP7.64
Rot. Bonds19

About 3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 14097583) has the molecular formula C25H38O4S2 and a molecular weight of 466.71 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid
PubChem CID14097583
Molecular FormulaC25H38O4S2
Molecular Weight466.71 g/mol
Exact Mass466.22
IUPAC Name3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCC/C=C/c1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C25H38O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)25(30-19-17-23(26)27)31-20-18-24(28)29/h11-16,25H,2-10,17-20H2,1H3,(H,26,27)(H,28,29)/b14-11+
InChIKeyUSNXDIGYHYCXRZ-SDNWHVSQSA-N
XLogP7.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid
CID 67708708
3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid
CID 70431836
(E)-6-(2-nonylphenyl)hex-5-enoic acid
CID 21273106
2-hept-1-enylbenzoic acid
CID 70379014
11-(4-pentylnaphthalen-1-yl)undec-10-enoic acid
CID 175923096
1-[2-[(E)-dec-1-enyl]phenyl]ethanone
CID 11108026
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
(E)-19-(2-hydroxyphenyl)nonadec-18-enoic acid
CID 58721548
methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid
CID 175027963
(Z)-7-(2-methylphenyl)hept-6-enoic acid
CID 175666421
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
[2-[(Z)-dodec-1-enyl]phenyl]methanol
CID 124635447

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid (CID 14097583) is 3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid is CCCCCCCCCC/C=C/c1ccccc1C(SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is USNXDIGYHYCXRZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H38O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)25(30-19-17-23(26)27)31-20-18-24(28)29/h11-16,25H,2-10,17-20H2,1H3,(H,26,27)(H,28,29)/b14-11+.
What are the key properties of 3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 466.71 g/mol, XLogP of 7.64, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).