4,4-Dimethyl-6-heptyn-2-one

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Basic information

CAS: 17520-15-9
Standard SMILES: C#CCC(C)(C)CC(C)=O
InChIKey: PXIVGHUHGWWZJQ-UHFFFAOYSA-N
Molecular formula: C9H14O
Average molar mass: 138.21 g/mol
Monoisotopic mass: 138.10446507

Names & identifiers

Preferred name: 4,4-Dimethyl-6-heptyn-2-one
IUPAC: 4,4-dimethylhept-6-yn-2-one

Names & synonyms

4,4-Dimethyl-6-heptyn-2-one17520-15-94,4-dimethylhept-6-yn-2-one4,4-dimethyl-hept-6-yn-2-one6-Heptyn-2-one, 4,4-dimethyl-SCHEMBL12820436DTXSID80337088PXIVGHUHGWWZJQ-UHFFFAOYSA-N4,4-Dimethyl-6-heptyn-2-one #AKOS014043100

Database identifiers

CAS: 17520-15-9
PubChem CID: 538532
DTXSID: DTXSID80337088
Nikkaji: J1.653.846I

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 168

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Compound notes

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