3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid

C40H78O7S2 — CID 22908251

IUPAC3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid
SMILESCCCCCCC(CCCC)CSC(CCOCCOCCOCCC(SCC(CCCC)CCCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C40H78O7S2/c1-7-11-15-17-21-35(19-13-9-3)31-48-37(33(5)39(41)42)23-25-45-27-29-47-30-28-46-26-24-38(34(6)40(43)44)49-32-36(20-14-10-4)22-18-16-12-8-2/h33-38H,7-32H2,1-6H3,(H,41,42)(H,43,44)
InChIKeyTUGNKQMINZWDQE-UHFFFAOYSA-N
MW735.19 g/mol
LogP11.02
Rot. Bonds38

About 3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid

3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid (PubChem CID 22908251) has the molecular formula C40H78O7S2 and a molecular weight of 735.19 g/mol. Its IUPAC name is 3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid.

Molecular Properties

Compound Name3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid
PubChem CID22908251
Molecular FormulaC40H78O7S2
Molecular Weight735.19 g/mol
Exact Mass734.52
IUPAC Name3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid
SMILESCCCCCCC(CCCC)CSC(CCOCCOCCOCCC(SCC(CCCC)CCCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C40H78O7S2/c1-7-11-15-17-21-35(19-13-9-3)31-48-37(33(5)39(41)42)23-25-45-27-29-47-30-28-46-26-24-38(34(6)40(43)44)49-32-36(20-14-10-4)22-18-16-12-8-2/h33-38H,7-32H2,1-6H3,(H,41,42)(H,43,44)
InChIKeyTUGNKQMINZWDQE-UHFFFAOYSA-N
XLogP11.02
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 ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid?
The IUPAC name of 3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid (CID 22908251) is 3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid.
What is the SMILES notation for 3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid?
The canonical SMILES for 3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid is CCCCCCC(CCCC)CSC(CCOCCOCCOCCC(SCC(CCCC)CCCCCC)C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid?
The InChIKey is TUGNKQMINZWDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O7S2/c1-7-11-15-17-21-35(19-13-9-3)31-48-37(33(5)39(41)42)23-25-45-27-29-47-30-28-46-26-24-38(34(6)40(43)44)49-32-36(20-14-10-4)22-18-16-12-8-2/h33-38H,7-32H2,1-6H3,(H,41,42)(H,43,44).
What are the key properties of 3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid?
3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid has a molecular weight of 735.19 g/mol, XLogP of 11.02, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid is sourced from PubChem (CID 22908251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).