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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
ChEBI ID CHEBI:78315
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C10H14O
Net Charge 0
Average Mass 150.21760
Monoisotopic Mass 150.104
InChI InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
InChIKey DCSCXTJOXBUFGB-UHFFFAOYSA-N
SMILES CC1=CC(=O)C2CC1C2(C)C
ChEBI Ontology
Outgoing 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 (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 Xrefs Databases
2561 BPDB
C00003067 KNApSAcK
C09913 KEGG COMPOUND
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Registry Number Type Source
18309-32-5 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014
General Comment
2014-04-23 This entry has unspecified stereochemistry. There are separate entries for the individual enantiomers [(R)-(+)-verbenone and (S)-(−)-verbenone].