2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane

C20H26O2 — CID 130246969

IUPAC2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane
SMILESc1cc(C23CC4CC(CC(C4)C2)C3)ccc1OCCC1CO1
InChIInChI=1S/C20H26O2/c1-3-18(21-6-5-19-13-22-19)4-2-17(1)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,19H,5-13H2
InChIKeyXNNQVDBFIPXNIO-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.32
Rot. Bonds5

About 2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane

2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane (PubChem CID 130246969) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane.

Molecular Properties

Compound Name2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane
PubChem CID130246969
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane
SMILESc1cc(C23CC4CC(CC(C4)C2)C3)ccc1OCCC1CO1
InChIInChI=1S/C20H26O2/c1-3-18(21-6-5-19-13-22-19)4-2-17(1)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,19H,5-13H2
InChIKeyXNNQVDBFIPXNIO-UHFFFAOYSA-N
XLogP4.32
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
CID 7067160
1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane
CID 59782890
2-[[4-[9-[4-[2-(oxiran-2-yl)ethoxy]phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 178028891
2-[2-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]ethyl]oxirane
CID 139443809
trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane
CID 101394241
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
4-[4-(1-adamantyl)phenoxy]-1-piperidin-1-ylbutan-2-ol
CID 130269238
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
2-(3-phenoxypropyl)oxirane
CID 23468414
4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenol
CID 174516369
(2S)-1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058360

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane?
The IUPAC name of 2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane (CID 130246969) is 2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane.
What is the SMILES notation for 2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane?
The canonical SMILES for 2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane is c1cc(C23CC4CC(CC(C4)C2)C3)ccc1OCCC1CO1.
What is the InChIKey of 2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane?
The InChIKey is XNNQVDBFIPXNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-18(21-6-5-19-13-22-19)4-2-17(1)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,19H,5-13H2.
What are the key properties of 2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane?
2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane has a molecular weight of 298.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane is sourced from PubChem (CID 130246969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).