2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid

C24H36O5S — CID 11305153

IUPAC2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)21(25)17-22(24(28)29)30-18-23(26)27/h13-16,22H,2-12,17-18H2,1H3,(H,26,27)(H,28,29)
InChIKeyLZXDLDLKDLEGGK-UHFFFAOYSA-N
MW436.61 g/mol
LogP5.99
Rot. Bonds18

About 2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid

2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid (PubChem CID 11305153) has the molecular formula C24H36O5S and a molecular weight of 436.61 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid
PubChem CID11305153
Molecular FormulaC24H36O5S
Molecular Weight436.61 g/mol
Exact Mass436.23
IUPAC Name2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)21(25)17-22(24(28)29)30-18-23(26)27/h13-16,22H,2-12,17-18H2,1H3,(H,26,27)(H,28,29)
InChIKeyLZXDLDLKDLEGGK-UHFFFAOYSA-N
XLogP5.99
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid (CID 11305153) is 2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid is CCCCCCCCCCCCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid?
The InChIKey is LZXDLDLKDLEGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)21(25)17-22(24(28)29)30-18-23(26)27/h13-16,22H,2-12,17-18H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid?
2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid has a molecular weight of 436.61 g/mol, XLogP of 5.99, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)-4-(4-dodecylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 11305153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).