2-(1-adamantylmethyl)oxirane

C13H20O — CID 54071713

IUPAC2-(1-adamantylmethyl)oxirane
SMILESC1C2CC3CC1CC(CC1CO1)(C2)C3
InChIInChI=1S/C13H20O/c1-9-2-11-3-10(1)5-13(4-9,6-11)7-12-8-14-12/h9-12H,1-8H2
InChIKeyZEGIVQUKRBNEAI-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.99
Rot. Bonds2

About 2-(1-adamantylmethyl)oxirane

2-(1-adamantylmethyl)oxirane (PubChem CID 54071713) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)oxirane.

Molecular Properties

Compound Name2-(1-adamantylmethyl)oxirane
PubChem CID54071713
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2-(1-adamantylmethyl)oxirane
SMILESC1C2CC3CC1CC(CC1CO1)(C2)C3
InChIInChI=1S/C13H20O/c1-9-2-11-3-10(1)5-13(4-9,6-11)7-12-8-14-12/h9-12H,1-8H2
InChIKeyZEGIVQUKRBNEAI-UHFFFAOYSA-N
XLogP2.99
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.99
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-adamantylmethyl)oxirane?
The IUPAC name of 2-(1-adamantylmethyl)oxirane (CID 54071713) is 2-(1-adamantylmethyl)oxirane.
What is the SMILES notation for 2-(1-adamantylmethyl)oxirane?
The canonical SMILES for 2-(1-adamantylmethyl)oxirane is C1C2CC3CC1CC(CC1CO1)(C2)C3.
What is the InChIKey of 2-(1-adamantylmethyl)oxirane?
The InChIKey is ZEGIVQUKRBNEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-9-2-11-3-10(1)5-13(4-9,6-11)7-12-8-14-12/h9-12H,1-8H2.
What are the key properties of 2-(1-adamantylmethyl)oxirane?
2-(1-adamantylmethyl)oxirane has a molecular weight of 192.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)oxirane is sourced from PubChem (CID 54071713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).