Carbamic acid, 4-tert-butyl-1-ethynylcyclohexyl ester

HCID 44972

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Basic information

CAS: 63884-85-5
Standard SMILES: C#CC1(OC(N)=O)CCC(C(C)(C)C)CC1
InChIKey: YQBAJGLIODBQFB-UHFFFAOYSA-N
Molecular formula: C13H21NO2
Average molar mass: 223.31 g/mol
Monoisotopic mass: 223.15722891

Names & identifiers

Preferred name: Carbamic acid, 4-tert-butyl-1-ethynylcyclohexyl ester
IUPAC: (4-tert-butyl-1-ethynylcyclohexyl) carbamate

Names & synonyms

USAF EL-1074-tert-Butyl-1-ethynylcyclohexyl carbamateCARBAMIC ACID, 4-tert-BUTYL-1-ETHYNYLCYCLOHEXYL ESTER63884-85-5DTXSID90213420RefChem:332288DTXCID90135911

Database identifiers

CAS: 63884-85-5
PubChem CID: 44972
DTXSID: DTXSID90213420
Nikkaji: J67.537G

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 311

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