(4-oxo-1-adamantyl) 2-methylbutanoate

C15H22O3 — CID 20622154

IUPAC(4-oxo-1-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C15H22O3/c1-3-9(2)14(17)18-15-6-10-4-11(7-15)13(16)12(5-10)8-15/h9-12H,3-8H2,1-2H3
InChIKeyKZHPQZJHEQLUIR-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.72
Rot. Bonds3

About (4-oxo-1-adamantyl) 2-methylbutanoate

(4-oxo-1-adamantyl) 2-methylbutanoate (PubChem CID 20622154) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2-methylbutanoate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2-methylbutanoate
PubChem CID20622154
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4-oxo-1-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C15H22O3/c1-3-9(2)14(17)18-15-6-10-4-11(7-15)13(16)12(5-10)8-15/h9-12H,3-8H2,1-2H3
InChIKeyKZHPQZJHEQLUIR-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.72
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) 2-methylbutanoate?
The IUPAC name of (4-oxo-1-adamantyl) 2-methylbutanoate (CID 20622154) is (4-oxo-1-adamantyl) 2-methylbutanoate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2-methylbutanoate?
The canonical SMILES for (4-oxo-1-adamantyl) 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 2-methylbutanoate?
The InChIKey is KZHPQZJHEQLUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-9(2)14(17)18-15-6-10-4-11(7-15)13(16)12(5-10)8-15/h9-12H,3-8H2,1-2H3.
What are the key properties of (4-oxo-1-adamantyl) 2-methylbutanoate?
(4-oxo-1-adamantyl) 2-methylbutanoate has a molecular weight of 250.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2-methylbutanoate is sourced from PubChem (CID 20622154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).