2,2-Dimethyl-6-(propan-2-yl)-2,3-dihydro-4H-1-benzopyran-4-one

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Basic information

CAS: 900802-82-6
Standard SMILES: CC(C)c1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: STHCKHKMWYYSCX-UHFFFAOYSA-N
Molecular formula: C14H18O2
Average molar mass: 218.29 g/mol
Monoisotopic mass: 218.13067981

Names & identifiers

Preferred name: 2,2-Dimethyl-6-(propan-2-yl)-2,3-dihydro-4H-1-benzopyran-4-one
IUPAC: 2,2-dimethyl-6-propan-2-yl-3H-chromen-4-one

Names & synonyms

SCHEMBL2351530DTXSID701170354AKOS0140246462,2-Dimethyl-6-(propan-2-yl)-2,3-dihydro-4H-1-benzopyran-4-one2,3-Dihydro-2,2-dimethyl-6-(1-methylethyl)-4H-1-benzopyran-4-one900802-82-6

Database identifiers

CAS: 900802-82-6
PubChem CID: 64697472
DTXSID: DTXSID701170354

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 280

Related reactions

1 records

New reaction record

HRID 149311As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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