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16473-11-3 molecular structure
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(1R,5S)-bicyclo[3.3.1]nonane-2,6-dione

ChemBase ID: 81738
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
O=C1[C@H]2C[C@H](CC1)C(=O)CC2
Canonical SMILES:
O=C1CC[C@H]2C[C@H]1CCC2=O
InChI:
InChI=1S/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2
InChIKey:
QWNPVTXLBMSEPN-UHFFFAOYSA-N

Cite this record

CBID:81738 http://www.chembase.cn/molecule-81738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5S)-bicyclo[3.3.1]nonane-2,6-dione
IUPAC Traditional name
(1R,5S)-bicyclo[3.3.1]nonane-2,6-dione
Synonyms
Bicyclo[3.3.1]nonane-2,6-dione 97%
CAS Number
16473-11-3
MDL Number
MFCD00153926
PubChem SID
162068857
PubChem CID
6925927

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 6925927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.218576  H Acceptors
H Donor LogD (pH = 5.5) 1.3757919 
LogD (pH = 7.4) 1.3757919  Log P 1.3757919 
Molar Refractivity 40.8366 cm3 Polarizability 16.005707 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
151°C expand Show data source
Boiling Point
180°C/20mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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