1-(2-adamantyloxy)ethanol

C12H20O2 — CID 86043676

IUPAC1-(2-adamantyloxy)ethanol
SMILESCC(O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H20O2/c1-7(13)14-12-10-3-8-2-9(5-10)6-11(12)4-8/h7-13H,2-6H2,1H3
InChIKeyBJJYNEHBGAUDCG-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.17
Rot. Bonds2

About 1-(2-adamantyloxy)ethanol

1-(2-adamantyloxy)ethanol (PubChem CID 86043676) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(2-adamantyloxy)ethanol.

Molecular Properties

Compound Name1-(2-adamantyloxy)ethanol
PubChem CID86043676
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(2-adamantyloxy)ethanol
SMILESCC(O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H20O2/c1-7(13)14-12-10-3-8-2-9(5-10)6-11(12)4-8/h7-13H,2-6H2,1H3
InChIKeyBJJYNEHBGAUDCG-UHFFFAOYSA-N
XLogP2.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyloxy)ethanol?
The IUPAC name of 1-(2-adamantyloxy)ethanol (CID 86043676) is 1-(2-adamantyloxy)ethanol.
What is the SMILES notation for 1-(2-adamantyloxy)ethanol?
The canonical SMILES for 1-(2-adamantyloxy)ethanol is CC(O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyloxy)ethanol?
The InChIKey is BJJYNEHBGAUDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-7(13)14-12-10-3-8-2-9(5-10)6-11(12)4-8/h7-13H,2-6H2,1H3.
What are the key properties of 1-(2-adamantyloxy)ethanol?
1-(2-adamantyloxy)ethanol has a molecular weight of 196.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyloxy)ethanol is sourced from PubChem (CID 86043676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).