2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene

C39H72O13 — CID 129256611

IUPAC2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C39H72O13/c1-34(52-37-10-9-35(38(2,3)4)33-36(37)39(5,6)7)51-32-31-50-30-29-49-28-27-48-26-25-47-24-23-46-22-21-45-20-19-44-18-17-43-16-15-42-14-13-41-12-11-40-8/h9-10,33-34H,11-32H2,1-8H3
InChIKeyNSHBNZMNBGULDB-UHFFFAOYSA-N
MW748.99 g/mol
LogP4.84
Rot. Bonds36

About 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene

2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene (PubChem CID 129256611) has the molecular formula C39H72O13 and a molecular weight of 748.99 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
PubChem CID129256611
Molecular FormulaC39H72O13
Molecular Weight748.99 g/mol
Exact Mass748.50
IUPAC Name2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C39H72O13/c1-34(52-37-10-9-35(38(2,3)4)33-36(37)39(5,6)7)51-32-31-50-30-29-49-28-27-48-26-25-47-24-23-46-22-21-45-20-19-44-18-17-43-16-15-42-14-13-41-12-11-40-8/h9-10,33-34H,11-32H2,1-8H3
InChIKeyNSHBNZMNBGULDB-UHFFFAOYSA-N
XLogP4.84
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.99
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene?
The IUPAC name of 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene (CID 129256611) is 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene.
What is the SMILES notation for 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene?
The canonical SMILES for 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C)Oc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene?
The InChIKey is NSHBNZMNBGULDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72O13/c1-34(52-37-10-9-35(38(2,3)4)33-36(37)39(5,6)7)51-32-31-50-30-29-49-28-27-48-26-25-47-24-23-46-22-21-45-20-19-44-18-17-43-16-15-42-14-13-41-12-11-40-8/h9-10,33-34H,11-32H2,1-8H3.
What are the key properties of 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene?
2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene has a molecular weight of 748.99 g/mol, XLogP of 4.84, 36 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene is sourced from PubChem (CID 129256611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).