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

C36H70O5S2 — CID 22908269

IUPAC3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid
SMILESCCCCCC(CCCC)CCSC(CCOCCC(SCCC(CCCC)CCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C36H70O5S2/c1-7-11-15-19-31(17-13-9-3)23-27-42-33(29(5)35(37)38)21-25-41-26-22-34(30(6)36(39)40)43-28-24-32(18-14-10-4)20-16-12-8-2/h29-34H,7-28H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyCSOQCRJGTVOEEL-UHFFFAOYSA-N
MW647.09 g/mol
LogP10.98
Rot. Bonds32

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

3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid (PubChem CID 22908269) has the molecular formula C36H70O5S2 and a molecular weight of 647.09 g/mol. Its IUPAC name is 3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid.

Molecular Properties

Compound Name3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid
PubChem CID22908269
Molecular FormulaC36H70O5S2
Molecular Weight647.09 g/mol
Exact Mass646.47
IUPAC Name3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid
SMILESCCCCCC(CCCC)CCSC(CCOCCC(SCCC(CCCC)CCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C36H70O5S2/c1-7-11-15-19-31(17-13-9-3)23-27-42-33(29(5)35(37)38)21-25-41-26-22-34(30(6)36(39)40)43-28-24-32(18-14-10-4)20-16-12-8-2/h29-34H,7-28H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyCSOQCRJGTVOEEL-UHFFFAOYSA-N
XLogP10.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid?
The IUPAC name of 3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid (CID 22908269) is 3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid.
What is the SMILES notation for 3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid?
The canonical SMILES for 3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid is CCCCCC(CCCC)CCSC(CCOCCC(SCCC(CCCC)CCCCC)C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid?
The InChIKey is CSOQCRJGTVOEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O5S2/c1-7-11-15-19-31(17-13-9-3)23-27-42-33(29(5)35(37)38)21-25-41-26-22-34(30(6)36(39)40)43-28-24-32(18-14-10-4)20-16-12-8-2/h29-34H,7-28H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid?
3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid has a molecular weight of 647.09 g/mol, XLogP of 10.98, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid is sourced from PubChem (CID 22908269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).