Benzyl 6,6-difluoro-5-methyl-5-hexenoate

HCID 19793833CAS 136103-80-5

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Basic information

Standard SMILES: CC(CCCC(=O)OCc1ccccc1)=C(F)F
InChIKey: IHDVQHRNCZGTKQ-UHFFFAOYSA-N
Molecular formula: C14H16F2O2
Average molar mass: 254.27 g/mol
Monoisotopic mass: 254.11183619

Names & identifiers

Preferred name: Benzyl 6,6-difluoro-5-methyl-5-hexenoate
IUPAC: benzyl 6,6-difluoro-5-methylhex-5-enoate

Names & synonyms

Benzyl 6,6-difluoro-5-methyl-5-hexenoateSCHEMBL9456158DTXSID601247960136103-80-5benzyl 6,6-difluoro-5-methylhex-5-enoatePhenylmethyl 6,6-difluoro-5-methyl-5-hexenoate

Database identifiers

CAS: 136103-80-5
PubChem CID: 19793833
DTXSID: DTXSID601247960

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 18
Formal charge: 0
Complexity: 290

Related reactions

2 records

New reaction record

HRID 6468As productuspto-grants-1993_09

HRID 135059As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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