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

C36H70O5S2 — CID 22908279

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

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

3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid (PubChem CID 22908279) has the molecular formula C36H70O5S2 and a molecular weight of 647.09 g/mol. Its IUPAC name is 3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid.

Molecular Properties

Compound Name3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid
PubChem CID22908279
Molecular FormulaC36H70O5S2
Molecular Weight647.09 g/mol
Exact Mass646.47
IUPAC Name3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid
SMILESCCCCCCC(CCCC)CSC(CCOCCC(SCC(CCCC)CCCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C36H70O5S2/c1-7-11-15-17-21-31(19-13-9-3)27-42-33(29(5)35(37)38)23-25-41-26-24-34(30(6)36(39)40)43-28-32(20-14-10-4)22-18-16-12-8-2/h29-34H,7-28H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyICAXPTKXELSKNP-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'}

Analyze 3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-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

Related Compounds

16-Methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid
CID 170850199
5-[2-[2-(4-Carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid
CID 19907788
5-[2-(4-Carboxy-3-dodecylsulfanylpentoxy)ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid
CID 20562151
Bis(2-ethylhexyl) 3-propylsulfanylpentanedioate
CID 20764785
5-[2-[2-(4-Carboxy-3-dodecan-2-ylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
CID 22908219
5-[2-[2-[4-Carboxy-3-(6-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid
CID 22908222
5-(4-Carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
CID 22908245
5-[4-Carboxy-3-(2-ethyldecylsulfanyl)pentoxy]-3-(2-ethyldecylsulfanyl)-2-methylpentanoic acid
CID 22908247
5-[4-Carboxy-3-(6-ethyldecylsulfanyl)pentoxy]-3-(6-ethyldecylsulfanyl)-2-methylpentanoic acid
CID 22908248
5-[2-[2-[4-Carboxy-3-(2-ethyldecylsulfanyl)pentoxy]ethoxy]ethoxy]-3-(2-ethyldecylsulfanyl)-2-methylpentanoic acid
CID 22908249
3-(2-Butyloctylsulfanyl)-5-[2-[2-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]ethoxy]ethoxy]-2-methylpentanoic acid
CID 22908251
3-(3-Butyloctylsulfanyl)-5-[3-(3-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid
CID 22908269

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid?
The IUPAC name of 3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid (CID 22908279) is 3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid.
What is the SMILES notation for 3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid?
The canonical SMILES for 3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid is CCCCCCC(CCCC)CSC(CCOCCC(SCC(CCCC)CCCCCC)C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid?
The InChIKey is ICAXPTKXELSKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O5S2/c1-7-11-15-17-21-31(19-13-9-3)27-42-33(29(5)35(37)38)23-25-41-26-24-34(30(6)36(39)40)43-28-32(20-14-10-4)22-18-16-12-8-2/h29-34H,7-28H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 3-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid?
3-(2-butyloctylsulfanyl)-5-[3-(2-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-(2-butyloctylsulfanyl)-5-[3-(2-butyloctylsulfanyl)-4-carboxypentoxy]-2-methylpentanoic acid is sourced from PubChem (CID 22908279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).