2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid

C50H98O4S — CID 22593165

IUPAC2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CSCCC(=O)O)C(=O)O
InChIInChI=1S/C50H98O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-50(49(53)54,47-55-46-43-48(51)52)45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3,(H,51,52)(H,53,54)
InChIKeyUOSYIQKPPVQSCE-UHFFFAOYSA-N
MW795.40 g/mol
LogP17.69
Rot. Bonds48

About 2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid

2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid (PubChem CID 22593165) has the molecular formula C50H98O4S and a molecular weight of 795.40 g/mol. Its IUPAC name is 2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid.

Molecular Properties

Compound Name2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid
PubChem CID22593165
Molecular FormulaC50H98O4S
Molecular Weight795.40 g/mol
Exact Mass794.72
IUPAC Name2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CSCCC(=O)O)C(=O)O
InChIInChI=1S/C50H98O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-50(49(53)54,47-55-46-43-48(51)52)45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3,(H,51,52)(H,53,54)
InChIKeyUOSYIQKPPVQSCE-UHFFFAOYSA-N
XLogP17.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.40
LogP ≤ 517.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(undecyl)pentanedioic acid
CID 88541236
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
2,2-dipentylhexanedioic acid
CID 87342784
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
CID 131881076
CID 131881076

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid?
The IUPAC name of 2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid (CID 22593165) is 2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid.
What is the SMILES notation for 2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid?
The canonical SMILES for 2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CSCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid?
The InChIKey is UOSYIQKPPVQSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-50(49(53)54,47-55-46-43-48(51)52)45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-47H2,1-2H3,(H,51,52)(H,53,54).
What are the key properties of 2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid?
2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid has a molecular weight of 795.40 g/mol, XLogP of 17.69, 48 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid is sourced from PubChem (CID 22593165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).