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

C19H24O2 — CID 2770899

IUPAC2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
SMILESc1cc(C23CC4CC(CC(C4)C2)C3)ccc1OCC1CO1
InChIInChI=1S/C19H24O2/c1-3-17(20-11-18-12-21-18)4-2-16(1)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15,18H,5-12H2
InChIKeyUBQNMQHSQADGKR-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.93
Rot. Bonds4

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

2-[[4-(1-adamantyl)phenoxy]methyl]oxirane (PubChem CID 2770899) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[[4-(1-adamantyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
PubChem CID2770899
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
SMILESc1cc(C23CC4CC(CC(C4)C2)C3)ccc1OCC1CO1
InChIInChI=1S/C19H24O2/c1-3-17(20-11-18-12-21-18)4-2-16(1)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15,18H,5-12H2
InChIKeyUBQNMQHSQADGKR-UHFFFAOYSA-N
XLogP3.93
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-adamantyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-(1-adamantyl)phenoxy]methyl]oxirane (CID 2770899) is 2-[[4-(1-adamantyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-(1-adamantyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-(1-adamantyl)phenoxy]methyl]oxirane is c1cc(C23CC4CC(CC(C4)C2)C3)ccc1OCC1CO1.
What is the InChIKey of 2-[[4-(1-adamantyl)phenoxy]methyl]oxirane?
The InChIKey is UBQNMQHSQADGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-3-17(20-11-18-12-21-18)4-2-16(1)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15,18H,5-12H2.
What are the key properties of 2-[[4-(1-adamantyl)phenoxy]methyl]oxirane?
2-[[4-(1-adamantyl)phenoxy]methyl]oxirane has a molecular weight of 284.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-adamantyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 2770899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).