5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid

C40H78O7S2 — CID 19907788

About 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid

5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid (PubChem CID 19907788) has the molecular formula C40H78O7S2 and a molecular weight of 735.19 g/mol. Its IUPAC name is 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid
• PubChem CID: 19907788
• Molecular Formula: C40H78O7S2
• Molecular Weight: 735.19 g/mol
• Exact Mass: 734.52
• IUPAC Name: 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid
• SMILES: CCCCCCCCCCCCSC(CCOCCOCCOCCC(SCCCCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O
• InChI: InChI=1S/C40H78O7S2/c1-5-7-9-11-13-15-17-19-21-23-33-48-37(35(3)39(41)42)25-27-45-29-31-47-32-30-46-28-26-38(36(4)40(43)44)49-34-24-22-20-18-16-14-12-10-8-6-2/h35-38H,5-34H2,1-4H3,(H,41,42)(H,43,44)
• InChIKey: ZWZBQFXFWBPKCI-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.19
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid?

The IUPAC name of 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid (CID 19907788) is 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid.

What is the SMILES notation for 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid?

The canonical SMILES for 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid is CCCCCCCCCCCCSC(CCOCCOCCOCCC(SCCCCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O.

What is the InChIKey of 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid?

The InChIKey is ZWZBQFXFWBPKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O7S2/c1-5-7-9-11-13-15-17-19-21-23-33-48-37(35(3)39(41)42)25-27-45-29-31-47-32-30-46-28-26-38(36(4)40(43)44)49-34-24-22-20-18-16-14-12-10-8-6-2/h35-38H,5-34H2,1-4H3,(H,41,42)(H,43,44).

What are the key properties of 5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid?

5-[2-[2-(4-carboxy-3-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid has a molecular weight of 735.19 g/mol, XLogP of 11.30, 40 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-dodecylsulfanylpentoxy)ethoxy]ethoxy]-3-dodecylsulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 19907788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).