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2630-38-8 molecular structure
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methyl 2-(3-oxocyclopentyl)acetate

ChemBase ID: 294620
Molecular Formular: C8H12O3
Molecular Mass: 156.17908
Monoisotopic Mass: 156.07864424
SMILES and InChIs

SMILES:
COC(=O)CC1CCC(=O)C1
Canonical SMILES:
COC(=O)CC1CCC(=O)C1
InChI:
InChI=1S/C8H12O3/c1-11-8(10)5-6-2-3-7(9)4-6/h6H,2-5H2,1H3
InChIKey:
CPXMFVOUUXTIOH-UHFFFAOYSA-N

Cite this record

CBID:294620 http://www.chembase.cn/molecule-294620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-oxocyclopentyl)acetate
IUPAC Traditional name
methyl 2-(3-oxocyclopentyl)acetate
Synonyms
Methyl 2-(3-oxocyclopentyl)acetate
CAS Number
2630-38-8
MDL Number
MFCD00154575
PubChem SID
180680151
PubChem CID
11355614

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD235269 Please log in.
Data Source Data ID
PubChem 11355614 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.835653  H Acceptors
H Donor LogD (pH = 5.5) 0.60086566 
LogD (pH = 7.4) 0.60086566  Log P 0.60086566 
Molar Refractivity 39.2305 cm3 Polarizability 15.617719 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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