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16538-91-3 molecular structure
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decane-2,9-dione

ChemBase ID: 799730
Molecular Formular: C10H18O2
Molecular Mass: 170.24872
Monoisotopic Mass: 170.13067982
SMILES and InChIs

SMILES:
CC(=O)CCCCCCC(=O)C
Canonical SMILES:
CC(=O)CCCCCCC(=O)C
InChI:
InChI=1S/C10H18O2/c1-9(11)7-5-3-4-6-8-10(2)12/h3-8H2,1-2H3
InChIKey:
YUMJAVUEKNJIQY-UHFFFAOYSA-N

Cite this record

CBID:799730 http://www.chembase.cn/molecule-799730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
decane-2,9-dione
IUPAC Traditional name
decane-2,9-dione
Synonyms
decane-2,9-dione
CAS Number
16538-91-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14716 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14716 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.342419  H Acceptors
H Donor LogD (pH = 5.5) 2.0390427 
LogD (pH = 7.4) 2.0390427  Log P 2.0390427 
Molar Refractivity 49.0432 cm3 Polarizability 19.291458 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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