1-ethenoxyadamantane

C12H18O — CID 11830003

IUPAC1-ethenoxyadamantane
SMILESC=COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O/c1-2-13-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2
InChIKeyMFKVIGSGQLMCIG-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.12
Rot. Bonds2

About 1-ethenoxyadamantane

1-ethenoxyadamantane (PubChem CID 11830003) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-ethenoxyadamantane.

Molecular Properties

Compound Name1-ethenoxyadamantane
PubChem CID11830003
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-ethenoxyadamantane
SMILESC=COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O/c1-2-13-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2
InChIKeyMFKVIGSGQLMCIG-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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 1-ethenoxyadamantane?
The IUPAC name of 1-ethenoxyadamantane (CID 11830003) is 1-ethenoxyadamantane.
What is the SMILES notation for 1-ethenoxyadamantane?
The canonical SMILES for 1-ethenoxyadamantane is C=COC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-ethenoxyadamantane?
The InChIKey is MFKVIGSGQLMCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-13-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2.
What are the key properties of 1-ethenoxyadamantane?
1-ethenoxyadamantane has a molecular weight of 178.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxyadamantane is sourced from PubChem (CID 11830003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).