Homocubane-4-carboxylic acid

HCID 139983

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Basic information

CAS: 15844-05-0
Standard SMILES: O=C(O)C12C3C4CC5C3C1C5C42
InChIKey: MOOVPWJLDNIYBR-UHFFFAOYSA-N
Molecular formula: C10H10O2
Average molar mass: 162.18 g/mol
Monoisotopic mass: 162.06807956

Names & identifiers

Preferred name: Homocubane-4-carboxylic acid
IUPAC: pentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid

Names & synonyms

Homocubane-4-carboxylic acid15844-05-0NSC 174702RefChem:347834Pentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acidpentacyclo[4.3.0.0~2,5~.0~3,8~.0~4,7~]nonane-4-carboxylic acidNSC174702DTXSID50935919AKOS024321632NSC-174702

Database identifiers

CAS: 15844-05-0
PubChem CID: 139983
DTXSID: DTXSID50935919
EC Number: 105-781-2
Nikkaji: J644.073H

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 328

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