2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene

C20H28O4 — CID 137484807

IUPAC2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene
SMILESCC(C)(C)c1cc(OCC2CO2)c(C(C)(C)C)cc1OCC1=CO1
InChIInChI=1S/C20H28O4/c1-19(2,3)15-7-18(24-12-14-10-22-14)16(20(4,5)6)8-17(15)23-11-13-9-21-13/h7-9,14H,10-12H2,1-6H3
InChIKeyZXWPBQPYLOHKNI-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.31
Rot. Bonds6

About 2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene

2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene (PubChem CID 137484807) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene.

Molecular Properties

Compound Name2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene
PubChem CID137484807
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene
SMILESCC(C)(C)c1cc(OCC2CO2)c(C(C)(C)C)cc1OCC1=CO1
InChIInChI=1S/C20H28O4/c1-19(2,3)15-7-18(24-12-14-10-22-14)16(20(4,5)6)8-17(15)23-11-13-9-21-13/h7-9,14H,10-12H2,1-6H3
InChIKeyZXWPBQPYLOHKNI-UHFFFAOYSA-N
XLogP4.31
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.31
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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Related Compounds

1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 20654507
2-[[2,5-bis(2-methylbutan-2-yl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 139814458
2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane
CID 87405459
2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-[[2-methyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-[[2,3,5-trimethyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 167599846
1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol
CID 101207609
2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773411
4-[(2-tert-butyl-4-methylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 68913818
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane
CID 101443602
2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane
CID 88693967
2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87442682
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol
CID 58798048

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene?
The IUPAC name of 2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene (CID 137484807) is 2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene.
What is the SMILES notation for 2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene?
The canonical SMILES for 2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene is CC(C)(C)c1cc(OCC2CO2)c(C(C)(C)C)cc1OCC1=CO1.
What is the InChIKey of 2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene?
The InChIKey is ZXWPBQPYLOHKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-19(2,3)15-7-18(24-12-14-10-22-14)16(20(4,5)6)8-17(15)23-11-13-9-21-13/h7-9,14H,10-12H2,1-6H3.
What are the key properties of 2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene?
2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene has a molecular weight of 332.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene is sourced from PubChem (CID 137484807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).