2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

C29H36O7 — CID 166948526

About 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 166948526) has the molecular formula C29H36O7 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 166948526
• Molecular Formula: C29H36O7
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.25
• IUPAC Name: 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: O=C(O)COCCOCCOCCOCCOC(C1=CCCC=C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H36O7/c30-28(31)24-35-21-20-33-17-16-32-18-19-34-22-23-36-29(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-2,4-8,10-15H,3,9,16-24H2,(H,30,31)
• InChIKey: WHDPSQNZJXLJSX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 166948526) is 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOCCOCCOC(C1=CCCC=C1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is WHDPSQNZJXLJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O7/c30-28(31)24-35-21-20-33-17-16-32-18-19-34-22-23-36-29(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-2,4-8,10-15H,3,9,16-24H2,(H,30,31).

What are the key properties of 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 496.60 g/mol, XLogP of 4.37, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[cyclohexa-1,5-dien-1-yl(diphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 166948526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).