5-methoxyadamantan-2-one

C11H16O2 — CID 528352

IUPAC5-methoxyadamantan-2-one
SMILESCOC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C11H16O2/c1-13-11-4-7-2-8(5-11)10(12)9(3-7)6-11/h7-9H,2-6H2,1H3
InChIKeyPKPPAWGCOMEBLA-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.78
Rot. Bonds1

About 5-methoxyadamantan-2-one

5-methoxyadamantan-2-one (PubChem CID 528352) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-methoxyadamantan-2-one.

Molecular Properties

Compound Name5-methoxyadamantan-2-one
PubChem CID528352
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-methoxyadamantan-2-one
SMILESCOC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C11H16O2/c1-13-11-4-7-2-8(5-11)10(12)9(3-7)6-11/h7-9H,2-6H2,1H3
InChIKeyPKPPAWGCOMEBLA-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxyadamantan-2-one?
The IUPAC name of 5-methoxyadamantan-2-one (CID 528352) is 5-methoxyadamantan-2-one.
What is the SMILES notation for 5-methoxyadamantan-2-one?
The canonical SMILES for 5-methoxyadamantan-2-one is COC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 5-methoxyadamantan-2-one?
The InChIKey is PKPPAWGCOMEBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-13-11-4-7-2-8(5-11)10(12)9(3-7)6-11/h7-9H,2-6H2,1H3.
What are the key properties of 5-methoxyadamantan-2-one?
5-methoxyadamantan-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyadamantan-2-one is sourced from PubChem (CID 528352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).