1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene

C21H36O2 — CID 145479204

IUPAC1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(OCCCCOC)c(C(C)(C)CC)c1
InChIInChI=1S/C21H36O2/c1-8-20(3,4)17-12-13-19(23-15-11-10-14-22-7)18(16-17)21(5,6)9-2/h12-13,16H,8-11,14-15H2,1-7H3
InChIKeyLUZMGOAFNZYWKD-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.87
Rot. Bonds10

About 1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene

1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene (PubChem CID 145479204) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
PubChem CID145479204
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(OCCCCOC)c(C(C)(C)CC)c1
InChIInChI=1S/C21H36O2/c1-8-20(3,4)17-12-13-19(23-15-11-10-14-22-7)18(16-17)21(5,6)9-2/h12-13,16H,8-11,14-15H2,1-7H3
InChIKeyLUZMGOAFNZYWKD-UHFFFAOYSA-N
XLogP5.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene (CID 145479204) is 1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccc(OCCCCOC)c(C(C)(C)CC)c1.
What is the InChIKey of 1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene?
The InChIKey is LUZMGOAFNZYWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-8-20(3,4)17-12-13-19(23-15-11-10-14-22-7)18(16-17)21(5,6)9-2/h12-13,16H,8-11,14-15H2,1-7H3.
What are the key properties of 1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene?
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene has a molecular weight of 320.52 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 145479204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).