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7307-08-6 molecular structure
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2,8-dimethylnonane-4,6-dione

ChemBase ID: 180543
Molecular Formular: C11H20O2
Molecular Mass: 184.2753
Monoisotopic Mass: 184.14632988
SMILES and InChIs

SMILES:
C(C(=O)CC(C)C)C(=O)CC(C)C
Canonical SMILES:
CC(CC(=O)CC(=O)CC(C)C)C
InChI:
InChI=1S/C11H20O2/c1-8(2)5-10(12)7-11(13)6-9(3)4/h8-9H,5-7H2,1-4H3
InChIKey:
GJMUCDMIIVSROW-UHFFFAOYSA-N

Cite this record

CBID:180543 http://www.chembase.cn/molecule-180543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,8-dimethylnonane-4,6-dione
IUPAC Traditional name
2,8-dimethylnonane-4,6-dione
Synonyms
Diisovalerylmethane
CAS Number
7307-08-6
PubChem SID
164236453
PubChem CID
581379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 581379 external link
Chemik CHO0257 external link Add to cart
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 581379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.378751  H Acceptors
H Donor LogD (pH = 5.5) 3.1866808 
LogD (pH = 7.4) 2.880895  Log P 3.192381 
Molar Refractivity 53.643 cm3 Polarizability 21.132933 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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