5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid

C40H78O7S2 — CID 22908219

IUPAC5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
SMILESCCCCCCCCCCC(C)SC(CCOCCOCCOCCC(SC(C)CCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C40H78O7S2/c1-7-9-11-13-15-17-19-21-23-33(3)48-37(35(5)39(41)42)25-27-45-29-31-47-32-30-46-28-26-38(36(6)40(43)44)49-34(4)24-22-20-18-16-14-12-10-8-2/h33-38H,7-32H2,1-6H3,(H,41,42)(H,43,44)
InChIKeyCEZRIKYXNJMNJA-UHFFFAOYSA-N
MW735.19 g/mol
LogP11.30
Rot. Bonds38

About 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid

5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid (PubChem CID 22908219) has the molecular formula C40H78O7S2 and a molecular weight of 735.19 g/mol. Its IUPAC name is 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
PubChem CID22908219
Molecular FormulaC40H78O7S2
Molecular Weight735.19 g/mol
Exact Mass734.52
IUPAC Name5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
SMILESCCCCCCCCCCC(C)SC(CCOCCOCCOCCC(SC(C)CCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C40H78O7S2/c1-7-9-11-13-15-17-19-21-23-33(3)48-37(35(5)39(41)42)25-27-45-29-31-47-32-30-46-28-26-38(36(6)40(43)44)49-34(4)24-22-20-18-16-14-12-10-8-2/h33-38H,7-32H2,1-6H3,(H,41,42)(H,43,44)
InChIKeyCEZRIKYXNJMNJA-UHFFFAOYSA-N
XLogP11.30
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.19
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid?
The IUPAC name of 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid (CID 22908219) is 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid?
The canonical SMILES for 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid is CCCCCCCCCCC(C)SC(CCOCCOCCOCCC(SC(C)CCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid?
The InChIKey is CEZRIKYXNJMNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O7S2/c1-7-9-11-13-15-17-19-21-23-33(3)48-37(35(5)39(41)42)25-27-45-29-31-47-32-30-46-28-26-38(36(6)40(43)44)49-34(4)24-22-20-18-16-14-12-10-8-2/h33-38H,7-32H2,1-6H3,(H,41,42)(H,43,44).
What are the key properties of 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid?
5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid has a molecular weight of 735.19 g/mol, XLogP of 11.30, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 22908219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).