2-(1-adamantyl)oxirane

C12H18O — CID 14612631

IUPAC2-(1-adamantyl)oxirane
SMILESC1C2CC3CC1CC(C1CO1)(C2)C3
InChIInChI=1S/C12H18O/c1-8-2-10-3-9(1)5-12(4-8,6-10)11-7-13-11/h8-11H,1-7H2
InChIKeyPQZLOWONDMXBIN-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.60
Rot. Bonds1

About 2-(1-adamantyl)oxirane

2-(1-adamantyl)oxirane (PubChem CID 14612631) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-(1-adamantyl)oxirane.

Molecular Properties

Compound Name2-(1-adamantyl)oxirane
PubChem CID14612631
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-(1-adamantyl)oxirane
SMILESC1C2CC3CC1CC(C1CO1)(C2)C3
InChIInChI=1S/C12H18O/c1-8-2-10-3-9(1)5-12(4-8,6-10)11-7-13-11/h8-11H,1-7H2
InChIKeyPQZLOWONDMXBIN-UHFFFAOYSA-N
XLogP2.60
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-adamantyl)oxirane?
The IUPAC name of 2-(1-adamantyl)oxirane (CID 14612631) is 2-(1-adamantyl)oxirane.
What is the SMILES notation for 2-(1-adamantyl)oxirane?
The canonical SMILES for 2-(1-adamantyl)oxirane is C1C2CC3CC1CC(C1CO1)(C2)C3.
What is the InChIKey of 2-(1-adamantyl)oxirane?
The InChIKey is PQZLOWONDMXBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8-2-10-3-9(1)5-12(4-8,6-10)11-7-13-11/h8-11H,1-7H2.
What are the key properties of 2-(1-adamantyl)oxirane?
2-(1-adamantyl)oxirane has a molecular weight of 178.27 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)oxirane is sourced from PubChem (CID 14612631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).