3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid

C24H34O5S2 — CID 14097577

IUPAC3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid
SMILESCCCCC/C=C/C/C=C/COc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C24H34O5S2/c1-2-3-4-5-6-7-8-9-12-17-29-21-14-11-10-13-20(21)24(30-18-15-22(25)26)31-19-16-23(27)28/h6-7,9-14,24H,2-5,8,15-19H2,1H3,(H,25,26)(H,27,28)/b7-6+,12-9+
InChIKeyOZESMWJKGNPCBZ-ZICOIJLXSA-N
MW466.67 g/mol
LogP6.56
Rot. Bonds18

About 3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 14097577) has the molecular formula C24H34O5S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid
PubChem CID14097577
Molecular FormulaC24H34O5S2
Molecular Weight466.67 g/mol
Exact Mass466.18
IUPAC Name3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid
SMILESCCCCC/C=C/C/C=C/COc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C24H34O5S2/c1-2-3-4-5-6-7-8-9-12-17-29-21-14-11-10-13-20(21)24(30-18-15-22(25)26)31-19-16-23(27)28/h6-7,9-14,24H,2-5,8,15-19H2,1H3,(H,25,26)(H,27,28)/b7-6+,12-9+
InChIKeyOZESMWJKGNPCBZ-ZICOIJLXSA-N
XLogP6.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid (CID 14097577) is 3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid is CCCCC/C=C/C/C=C/COc1ccccc1C(SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is OZESMWJKGNPCBZ-ZICOIJLXSA-N. The full InChI is InChI=1S/C24H34O5S2/c1-2-3-4-5-6-7-8-9-12-17-29-21-14-11-10-13-20(21)24(30-18-15-22(25)26)31-19-16-23(27)28/h6-7,9-14,24H,2-5,8,15-19H2,1H3,(H,25,26)(H,27,28)/b7-6+,12-9+.
What are the key properties of 3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 466.67 g/mol, XLogP of 6.56, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).