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

C29H60O4 — CID 58734104

IUPAC2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol
SMILESCCC(COCCOCCOCC(CO)(CC(C)(C)C)C(C)(C)C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H60O4/c1-14-28(26(8,9)10,19-24(2,3)4)22-32-17-15-31-16-18-33-23-29(21-30,27(11,12)13)20-25(5,6)7/h30H,14-23H2,1-13H3
InChIKeyDVSXSJDYHWVYQN-UHFFFAOYSA-N
MW472.80 g/mol
LogP7.38
Rot. Bonds14

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

2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol (PubChem CID 58734104) has the molecular formula C29H60O4 and a molecular weight of 472.80 g/mol. Its IUPAC name is 2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol
PubChem CID58734104
Molecular FormulaC29H60O4
Molecular Weight472.80 g/mol
Exact Mass472.45
IUPAC Name2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol
SMILESCCC(COCCOCCOCC(CO)(CC(C)(C)C)C(C)(C)C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H60O4/c1-14-28(26(8,9)10,19-24(2,3)4)22-32-17-15-31-16-18-33-23-29(21-30,27(11,12)13)20-25(5,6)7/h30H,14-23H2,1-13H3
InChIKeyDVSXSJDYHWVYQN-UHFFFAOYSA-N
XLogP7.38
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol?
The IUPAC name of 2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol (CID 58734104) is 2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-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-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol is CCC(COCCOCCOCC(CO)(CC(C)(C)C)C(C)(C)C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol?
The InChIKey is DVSXSJDYHWVYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O4/c1-14-28(26(8,9)10,19-24(2,3)4)22-32-17-15-31-16-18-33-23-29(21-30,27(11,12)13)20-25(5,6)7/h30H,14-23H2,1-13H3.
What are the key properties of 2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol?
2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol has a molecular weight of 472.80 g/mol, XLogP of 7.38, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[2-[2-(2-tert-butyl-2-ethyl-4,4-dimethylpentoxy)ethoxy]ethoxymethyl]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 58734104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).