BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

(+)-Pulegone

Graphical representations:

(+)-Pulegone image

Molecular Formula: C10 H16 O

Natural Isotopic Abundance Mass: 152.23344

Mono-Isotopic Molecular Masses:

  • C12N14: 152.1201151357
  • C13N14: 162.1536635137
  • C12N15: 152.1201151357
  • C13N15: 162.1536635137

InCHi String: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1

canonical SMILES: CC1CCC(=C(C)C)C(=O)C1

isomeric SMILES: C[C@@H]1CCC(=C(C)C)C(=O)C1

PUBCHEM iupac NAME
(5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
(5R)-2-isopropylidene-5-methyl-cyclohexanone

PUBCHEM iupac CAS NAME
(5R)-5-methyl-2-propan-2-ylidene-1-cyclohexanone

PUBCHEM iupac SYSTEMATIC NAME
(5R)-5-methyl-2-propan-2-ylidene-cyclohexan-1-one

PubChem Substance (SID):   126596879   24887985   12079
PubChem Compound (CID):   442495
KEGG: Compound ID   C09893
CAS Registry IDs:   89-82-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 89-82-7   MMCD cq_06562   MDL number MFCD00063000   EC Number 201-943-2   Sigma-Aldrich 82569_FLUKA   ChEBI CHEBI:35596   LipidMAPS LMPR0102090025   BioCyc CPD-4942

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.