2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid

C42H82O4S — CID 18322585

IUPAC2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(SC(C)C(=O)O)C(=O)O
InChIInChI=1S/C42H82O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(41(45)46,47-39(3)40(43)44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-38H2,1-3H3,(H,43,44)(H,45,46)
InChIKeyPGYZOTTUCJAWHG-UHFFFAOYSA-N
MW683.18 g/mol
LogP14.71
Rot. Bonds39

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

2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid (PubChem CID 18322585) has the molecular formula C42H82O4S and a molecular weight of 683.18 g/mol. Its IUPAC name is 2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid.

Molecular Properties

Compound Name2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid
PubChem CID18322585
Molecular FormulaC42H82O4S
Molecular Weight683.18 g/mol
Exact Mass682.59
IUPAC Name2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(SC(C)C(=O)O)C(=O)O
InChIInChI=1S/C42H82O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(41(45)46,47-39(3)40(43)44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-38H2,1-3H3,(H,43,44)(H,45,46)
InChIKeyPGYZOTTUCJAWHG-UHFFFAOYSA-N
XLogP14.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.18
LogP ≤ 514.71
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid?
The IUPAC name of 2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid (CID 18322585) is 2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid.
What is the SMILES notation for 2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid?
The canonical SMILES for 2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid is CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(SC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid?
The InChIKey is PGYZOTTUCJAWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(41(45)46,47-39(3)40(43)44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-38H2,1-3H3,(H,43,44)(H,45,46).
What are the key properties of 2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid?
2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid has a molecular weight of 683.18 g/mol, XLogP of 14.71, 39 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethylsulfanyl)-2-octadecylhenicosanoic acid is sourced from PubChem (CID 18322585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).