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162214532 molecular structure
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2-(3-oxobutyl)cyclopentane-1,3-dione

ChemBase ID: 120179
Molecular Formular: C9H12O3
Molecular Mass: 168.18978
Monoisotopic Mass: 168.07864424
SMILES and InChIs

SMILES:
C1(C(=O)CCC1=O)CCC(=O)C
Canonical SMILES:
CC(=O)CCC1C(=O)CCC1=O
InChI:
InChI=1S/C9H12O3/c1-6(10)2-3-7-8(11)4-5-9(7)12/h7H,2-5H2,1H3
InChIKey:
XRLGHWYZNGYZOW-UHFFFAOYSA-N

Cite this record

CBID:120179 http://www.chembase.cn/molecule-120179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-oxobutyl)cyclopentane-1,3-dione
IUPAC Traditional name
2-(3-oxobutyl)cyclopentane-1,3-dione
Synonyms
2-(3-oxobutyl)cyclopentane-1,3-dione
PubChem SID
162214532
PubChem CID
56723776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56723776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.890882  H Acceptors
H Donor LogD (pH = 5.5) 0.8178321 
LogD (pH = 7.4) 0.81646055  Log P 0.8178496 
Molar Refractivity 43.3326 cm3 Polarizability 16.837658 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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