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CHEBI:78315 - 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

Default Structure
ChEBI IDCHEBI:78315
ChEBI Name4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
Stars
DefinitionA carbobicyclic compound that is bicyclo[3.1.1]heptane which is substituted by an oxo group at position 2 and by methyl groups at positions 4, 6 and 6, and which contains a double bond between positions 3 and 4.
Last Modified28 July 2014
SubmitterGareth Owen
DownloadsMolfile
FormulaC10H14O
Net Charge0
Average Mass150.221
Monoisotopic Mass150.10447
SMILESCC1=CC(=O)C2CC1C2(C)C
InChIInChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
InChIKeyDCSCXTJOXBUFGB-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CHEBI:78315) is a carbobicyclic compound (CHEBI:36785)
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CHEBI:78315) is a cyclic ketone (CHEBI:3992)
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CHEBI:78315) is a enone (CHEBI:51689)
Incoming Relation(s)
(R)-(+)-verbenone (CHEBI:9955) is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CHEBI:78315)
(S)-(−)-verbenone (CHEBI:78316) is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CHEBI:78315)
IUPAC Name 
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
Manual XrefsDatabases
2561BPDB
C00003067KNApSAcK
C09913KEGG COMPOUND
Registry NumbersSources
CAS:18309-32-5KEGG COMPOUND