dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate

C28H54O4S — CID 21119364

IUPACdodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCOC(=O)C(O)CC(=O)SCCCCCCCCCCCC
InChIInChI=1S/C28H54O4S/c1-3-5-7-9-11-13-15-17-19-21-23-32-28(31)26(29)25-27(30)33-24-22-20-18-16-14-12-10-8-6-4-2/h26,29H,3-25H2,1-2H3
InChIKeyGACQSIVMKVGGAX-UHFFFAOYSA-N
MW486.80 g/mol
LogP8.38
Rot. Bonds25

About dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate

dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate (PubChem CID 21119364) has the molecular formula C28H54O4S and a molecular weight of 486.80 g/mol. Its IUPAC name is dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namedodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate
PubChem CID21119364
Molecular FormulaC28H54O4S
Molecular Weight486.80 g/mol
Exact Mass486.37
IUPAC Namedodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCOC(=O)C(O)CC(=O)SCCCCCCCCCCCC
InChIInChI=1S/C28H54O4S/c1-3-5-7-9-11-13-15-17-19-21-23-32-28(31)26(29)25-27(30)33-24-22-20-18-16-14-12-10-8-6-4-2/h26,29H,3-25H2,1-2H3
InChIKeyGACQSIVMKVGGAX-UHFFFAOYSA-N
XLogP8.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate?
The IUPAC name of dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate (CID 21119364) is dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate?
The canonical SMILES for dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate is CCCCCCCCCCCCOC(=O)C(O)CC(=O)SCCCCCCCCCCCC.
What is the InChIKey of dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate?
The InChIKey is GACQSIVMKVGGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4S/c1-3-5-7-9-11-13-15-17-19-21-23-32-28(31)26(29)25-27(30)33-24-22-20-18-16-14-12-10-8-6-4-2/h26,29H,3-25H2,1-2H3.
What are the key properties of dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate?
dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate has a molecular weight of 486.80 g/mol, XLogP of 8.38, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-dodecylsulfanyl-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 21119364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).