2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid

C28H54O12 — CID 102241940

About 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid

2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid (PubChem CID 102241940) has the molecular formula C28H54O12 and a molecular weight of 582.73 g/mol. Its IUPAC name is 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid
• PubChem CID: 102241940
• Molecular Formula: C28H54O12
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.36
• IUPAC Name: 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid
• SMILES: CCCCCCCCOCCOCCOCCOC1(COCC(=O)O)COCCOCCOCCOCCOC1
• InChI: InChI=1S/C28H54O12/c1-2-3-4-5-6-7-8-31-9-10-32-15-16-36-21-22-40-28(26-39-23-27(29)30)24-37-19-17-34-13-11-33-12-14-35-18-20-38-25-28/h2-26H2,1H3,(H,29,30)
• InChIKey: QBEZQCVSBIEAMI-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 129.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid?

The IUPAC name of 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid (CID 102241940) is 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid is CCCCCCCCOCCOCCOCCOC1(COCC(=O)O)COCCOCCOCCOCCOC1.

What is the InChIKey of 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid?

The InChIKey is QBEZQCVSBIEAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O12/c1-2-3-4-5-6-7-8-31-9-10-32-15-16-36-21-22-40-28(26-39-23-27(29)30)24-37-19-17-34-13-11-33-12-14-35-18-20-38-25-28/h2-26H2,1H3,(H,29,30).

What are the key properties of 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid?

2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid has a molecular weight of 582.73 g/mol, XLogP of 2.35, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[15-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methoxy]acetic acid is sourced from PubChem (CID 102241940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).