2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid

C24H46O4S — CID 22364556

IUPAC2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C)(SC(C)C(=O)O)C(=O)O
InChIInChI=1S/C24H46O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(3,23(27)28)29-21(2)22(25)26/h21H,4-20H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyIVKLGUBGPXLVML-UHFFFAOYSA-N
MW430.70 g/mol
LogP7.69
Rot. Bonds21

About 2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid

2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid (PubChem CID 22364556) has the molecular formula C24H46O4S and a molecular weight of 430.70 g/mol. Its IUPAC name is 2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid.

Molecular Properties

Compound Name2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid
PubChem CID22364556
Molecular FormulaC24H46O4S
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Name2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C)(SC(C)C(=O)O)C(=O)O
InChIInChI=1S/C24H46O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(3,23(27)28)29-21(2)22(25)26/h21H,4-20H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyIVKLGUBGPXLVML-UHFFFAOYSA-N
XLogP7.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.69
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-(1-carboxyethylsulfanyl)-2-methyldecanoic acid
CID 146442858
2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
CID 121452127
2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
CID 22633720
2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
CID 21499316
2-ethylsulfanyl-2-methyloctanoic acid
CID 114989323
2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid
CID 22650001
2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
CID 114992036
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2-dotriacontylsulfanylpropanoic acid
CID 175148208
2-butan-2-ylsulfanyl-2-methylpentanoic acid
CID 114987883

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid?
The IUPAC name of 2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid (CID 22364556) is 2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid.
What is the SMILES notation for 2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid?
The canonical SMILES for 2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid is CCCCCCCCCCCCCCCCCCC(C)(SC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid?
The InChIKey is IVKLGUBGPXLVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(3,23(27)28)29-21(2)22(25)26/h21H,4-20H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid?
2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid has a molecular weight of 430.70 g/mol, XLogP of 7.69, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid is sourced from PubChem (CID 22364556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).