2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid

C26H50O4S — CID 22633720

IUPAC2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
SMILESCCCCCCCCCCC(C)(SC(C)(CCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C26H50O4S/c1-5-7-9-11-13-15-17-19-21-25(3,23(27)28)31-26(4,24(29)30)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyOIBBTAHWDADCPO-UHFFFAOYSA-N
MW458.75 g/mol
LogP8.47
Rot. Bonds22

About 2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid

2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid (PubChem CID 22633720) has the molecular formula C26H50O4S and a molecular weight of 458.75 g/mol. Its IUPAC name is 2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid.

Molecular Properties

Compound Name2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
PubChem CID22633720
Molecular FormulaC26H50O4S
Molecular Weight458.75 g/mol
Exact Mass458.34
IUPAC Name2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
SMILESCCCCCCCCCCC(C)(SC(C)(CCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C26H50O4S/c1-5-7-9-11-13-15-17-19-21-25(3,23(27)28)31-26(4,24(29)30)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyOIBBTAHWDADCPO-UHFFFAOYSA-N
XLogP8.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 58.47
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-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
CID 21499316
2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
CID 121452127
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-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid?
The IUPAC name of 2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid (CID 22633720) is 2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid.
What is the SMILES notation for 2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid?
The canonical SMILES for 2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid is CCCCCCCCCCC(C)(SC(C)(CCCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid?
The InChIKey is OIBBTAHWDADCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4S/c1-5-7-9-11-13-15-17-19-21-25(3,23(27)28)31-26(4,24(29)30)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid?
2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid has a molecular weight of 458.75 g/mol, XLogP of 8.47, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid is sourced from PubChem (CID 22633720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).