Tricyclo(3.3.1.1(sup 3,7))decane-1-carboxylic acid, 3-(4-(acetyloxy)phenyl)-

HCID 64606

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Basic information

CAS: 126164-69-0
Standard SMILES: CC(=O)Oc1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1
InChIKey: OKQMIIAVSFZFNN-UHFFFAOYSA-N
Molecular formula: C19H22O4
Average molar mass: 314.4 g/mol
Monoisotopic mass: 314.15180918

Names & identifiers

Preferred name: Tricyclo(3.3.1.1(sup 3,7))decane-1-carboxylic acid, 3-(4-(acetyloxy)phenyl)-
IUPAC: 3-(4-acetyloxyphenyl)adamantane-1-carboxylic acid

Names & synonyms

3-(4-Acetoxyphenyl)adamantanecarboxylic acid126164-69-0BRN 42668163-(4-(Acetyloxy)phenyl)tricyclo(3.3.1.1(sup 3,7))decane-1-carboxylic acidTricyclo(3.3.1.1(sup 3,7))decane-1-carboxylic acid, 3-(4-(acetyloxy)phenyl)-RefChem:385971DTXSID909254353-[4-(ACETYLOXY)PHENYL]ADAMANTANE-1-CARBOXYLIC ACID

Database identifiers

CAS: 126164-69-0
PubChem CID: 64606
DTXSID: DTXSID90925435

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 503

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