2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane

C32H46O4 — CID 87405459

IUPAC2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane
SMILESCCCC(c1cc(C(C)(C)C)c(OCC2CO2)cc1C)c1cc(C(C)(C)C)c(OCC2CO2)cc1C
InChIInChI=1S/C32H46O4/c1-10-11-24(25-14-27(31(4,5)6)29(12-20(25)2)35-18-22-16-33-22)26-15-28(32(7,8)9)30(13-21(26)3)36-19-23-17-34-23/h12-15,22-24H,10-11,16-19H2,1-9H3
InChIKeyGGDWIIPDEZPBIF-UHFFFAOYSA-N
MW494.72 g/mol
LogP7.39
Rot. Bonds10

About 2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane

2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane (PubChem CID 87405459) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is 2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane
PubChem CID87405459
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane
SMILESCCCC(c1cc(C(C)(C)C)c(OCC2CO2)cc1C)c1cc(C(C)(C)C)c(OCC2CO2)cc1C
InChIInChI=1S/C32H46O4/c1-10-11-24(25-14-27(31(4,5)6)29(12-20(25)2)35-18-22-16-33-22)26-15-28(32(7,8)9)30(13-21(26)3)36-19-23-17-34-23/h12-15,22-24H,10-11,16-19H2,1-9H3
InChIKeyGGDWIIPDEZPBIF-UHFFFAOYSA-N
XLogP7.39
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane (CID 87405459) is 2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane is CCCC(c1cc(C(C)(C)C)c(OCC2CO2)cc1C)c1cc(C(C)(C)C)c(OCC2CO2)cc1C.
What is the InChIKey of 2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane?
The InChIKey is GGDWIIPDEZPBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4/c1-10-11-24(25-14-27(31(4,5)6)29(12-20(25)2)35-18-22-16-33-22)26-15-28(32(7,8)9)30(13-21(26)3)36-19-23-17-34-23/h12-15,22-24H,10-11,16-19H2,1-9H3.
What are the key properties of 2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane?
2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane has a molecular weight of 494.72 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane is sourced from PubChem (CID 87405459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).