2-ethenoxyadamantane

C12H18O — CID 22719411

IUPAC2-ethenoxyadamantane
SMILESC=COC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H18O/c1-2-13-12-10-4-8-3-9(6-10)7-11(12)5-8/h2,8-12H,1,3-7H2
InChIKeyKJHFNHVFNLOTEH-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.97
Rot. Bonds2

About 2-ethenoxyadamantane

2-ethenoxyadamantane (PubChem CID 22719411) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-ethenoxyadamantane.

Molecular Properties

Compound Name2-ethenoxyadamantane
PubChem CID22719411
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-ethenoxyadamantane
SMILESC=COC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H18O/c1-2-13-12-10-4-8-3-9(6-10)7-11(12)5-8/h2,8-12H,1,3-7H2
InChIKeyKJHFNHVFNLOTEH-UHFFFAOYSA-N
XLogP2.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenoxyadamantane?
The IUPAC name of 2-ethenoxyadamantane (CID 22719411) is 2-ethenoxyadamantane.
What is the SMILES notation for 2-ethenoxyadamantane?
The canonical SMILES for 2-ethenoxyadamantane is C=COC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-ethenoxyadamantane?
The InChIKey is KJHFNHVFNLOTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-13-12-10-4-8-3-9(6-10)7-11(12)5-8/h2,8-12H,1,3-7H2.
What are the key properties of 2-ethenoxyadamantane?
2-ethenoxyadamantane has a molecular weight of 178.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxyadamantane is sourced from PubChem (CID 22719411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).