Propan-2-yl 4,8-dioxoadamantane-2-carboxylate

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Basic information

CAS: 15782-81-7
Standard SMILES: CC(C)OC(=O)C1C2CC3CC(CC1C3=O)C2=O
InChIKey: XEOQQLNJGWFWJR-UHFFFAOYSA-N
Molecular formula: C14H18O4
Average molar mass: 250.29 g/mol
Monoisotopic mass: 250.12050905

Names & identifiers

Preferred name: Propan-2-yl 4,8-dioxoadamantane-2-carboxylate
IUPAC: propan-2-yl 4,8-dioxoadamantane-2-carboxylate
English name: 4,8-Dioxo-2-adamantanecarboxylic acid isopropyl ester
Molecular formula: C14H18O4
Molecular weight: 250.29

Names & synonyms

propan-2-yl 4,8-dioxoadamantane-2-carboxylate15782-81-7DTXSID90337256RefChem:373949DTXCID802883444,8-Dioxo-2-adamantanecarboxylic acid isopropyl ester2-Adamantanecarboxylic acid, 4,8-dioxo-, isopropyl esterXEOQQLNJGWFWJR-UHFFFAOYSA-NIsopropyl 4,8-dioxo-2-adamantanecarboxylate #Tricyclo[3.3.1.13,7]decane-2-carboxylic acid, 4,8-dioxo-, 1-methylethyl ester

Database identifiers

CAS: 15782-81-7
PubChem CID: 540753
DTXSID: DTXSID90337256

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 60.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 398

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Compound notes

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