2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid

C72H140O8S2 — CID 121452127

IUPAC2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
SMILESCCCCCCCCCCCCC(C)(SC(C)(CCCCCCCCCCCC)C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCCC(C)(SC(C)(CCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C42H82O4S.C30H58O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(3,39(43)44)47-42(4,40(45)46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-7-9-11-13-15-17-19-21-23-25-29(3,27(31)32)35-30(4,28(33)34)26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3,(H,43,44)(H,45,46);5-26H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyPTNJDGNBIADDCA-UHFFFAOYSA-N
MW1198.04 g/mol
LogP24.74
Rot. Bonds64

About 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid

2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid (PubChem CID 121452127) has the molecular formula C72H140O8S2 and a molecular weight of 1198.04 g/mol. Its IUPAC name is 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid.

Molecular Properties

Compound Name2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
PubChem CID121452127
Molecular FormulaC72H140O8S2
Molecular Weight1198.04 g/mol
Exact Mass1197.00
IUPAC Name2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
SMILESCCCCCCCCCCCCC(C)(SC(C)(CCCCCCCCCCCC)C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCCC(C)(SC(C)(CCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C42H82O4S.C30H58O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(3,39(43)44)47-42(4,40(45)46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-7-9-11-13-15-17-19-21-23-25-29(3,27(31)32)35-30(4,28(33)34)26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3,(H,43,44)(H,45,46);5-26H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyPTNJDGNBIADDCA-UHFFFAOYSA-N
XLogP24.74
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.04
LogP ≤ 524.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid with MolForge

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Related Compounds

2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
CID 21499316
2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
CID 22633720
2-ethylsulfanyl-2-methyloctanoic acid
CID 114989323
2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
CID 114992036
2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid
CID 146442858
2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid
CID 22364556
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dimethyldocosanoic acid
CID 23471202
2-hexyl-2-methyldecanoic acid
CID 86051716

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid?
The IUPAC name of 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid (CID 121452127) is 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid.
What is the SMILES notation for 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid?
The canonical SMILES for 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid is CCCCCCCCCCCCC(C)(SC(C)(CCCCCCCCCCCC)C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCCC(C)(SC(C)(CCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid?
The InChIKey is PTNJDGNBIADDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4S.C30H58O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(3,39(43)44)47-42(4,40(45)46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-7-9-11-13-15-17-19-21-23-25-29(3,27(31)32)35-30(4,28(33)34)26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3,(H,43,44)(H,45,46);5-26H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid?
2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid has a molecular weight of 1198.04 g/mol, XLogP of 24.74, 64 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid is sourced from PubChem (CID 121452127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).