2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol

C28H58O5 — CID 59560517

IUPAC2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)CC(CO)(COCCOCCOCC(CO)(CC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H58O5/c1-23(2,3)17-27(19-29,25(7,8)9)21-32-15-13-31-14-16-33-22-28(20-30,26(10,11)12)18-24(4,5)6/h29-30H,13-22H2,1-12H3
InChIKeySJBKOJYRQFFIHJ-UHFFFAOYSA-N
MW474.77 g/mol
LogP5.96
Rot. Bonds14

About 2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol

2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol (PubChem CID 59560517) has the molecular formula C28H58O5 and a molecular weight of 474.77 g/mol. Its IUPAC name is 2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol
PubChem CID59560517
Molecular FormulaC28H58O5
Molecular Weight474.77 g/mol
Exact Mass474.43
IUPAC Name2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)CC(CO)(COCCOCCOCC(CO)(CC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H58O5/c1-23(2,3)17-27(19-29,25(7,8)9)21-32-15-13-31-14-16-33-22-28(20-30,26(10,11)12)18-24(4,5)6/h29-30H,13-22H2,1-12H3
InChIKeySJBKOJYRQFFIHJ-UHFFFAOYSA-N
XLogP5.96
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol?
The IUPAC name of 2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol (CID 59560517) is 2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol is CC(C)(C)CC(CO)(COCCOCCOCC(CO)(CC(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol?
The InChIKey is SJBKOJYRQFFIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O5/c1-23(2,3)17-27(19-29,25(7,8)9)21-32-15-13-31-14-16-33-22-28(20-30,26(10,11)12)18-24(4,5)6/h29-30H,13-22H2,1-12H3.
What are the key properties of 2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol?
2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol has a molecular weight of 474.77 g/mol, XLogP of 5.96, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[2-[2-[2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 59560517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).