(4-oxo-1-adamantyl) acetate

C12H16O3 — CID 2843184

IUPAC(4-oxo-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C12H16O3/c1-7(13)15-12-4-8-2-9(5-12)11(14)10(3-8)6-12/h8-10H,2-6H2,1H3
InChIKeyHXHDLUJUHIBGGK-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds1

About (4-oxo-1-adamantyl) acetate

(4-oxo-1-adamantyl) acetate (PubChem CID 2843184) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) acetate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) acetate
PubChem CID2843184
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(4-oxo-1-adamantyl) acetate
SMILESCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C12H16O3/c1-7(13)15-12-4-8-2-9(5-12)11(14)10(3-8)6-12/h8-10H,2-6H2,1H3
InChIKeyHXHDLUJUHIBGGK-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) acetate?
The IUPAC name of (4-oxo-1-adamantyl) acetate (CID 2843184) is (4-oxo-1-adamantyl) acetate.
What is the SMILES notation for (4-oxo-1-adamantyl) acetate?
The canonical SMILES for (4-oxo-1-adamantyl) acetate is CC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) acetate?
The InChIKey is HXHDLUJUHIBGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(13)15-12-4-8-2-9(5-12)11(14)10(3-8)6-12/h8-10H,2-6H2,1H3.
What are the key properties of (4-oxo-1-adamantyl) acetate?
(4-oxo-1-adamantyl) acetate has a molecular weight of 208.26 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) acetate is sourced from PubChem (CID 2843184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).