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885280-12-6 molecular structure
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ethyl 4-cyclobutyl-3-oxobutanoate

ChemBase ID: 799393
Molecular Formular: C10H16O3
Molecular Mass: 184.23224
Monoisotopic Mass: 184.10994437
SMILES and InChIs

SMILES:
C(=O)(CC(=O)CC1CCC1)OCC
Canonical SMILES:
CCOC(=O)CC(=O)CC1CCC1
InChI:
InChI=1S/C10H16O3/c1-2-13-10(12)7-9(11)6-8-4-3-5-8/h8H,2-7H2,1H3
InChIKey:
SEZBAGOHVJZJAK-UHFFFAOYSA-N

Cite this record

CBID:799393 http://www.chembase.cn/molecule-799393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-cyclobutyl-3-oxobutanoate
IUPAC Traditional name
ethyl 4-cyclobutyl-3-oxobutanoate
Synonyms
4-Cyclobutyl-3-oxo-butyric acid ethyl ester
CAS Number
885280-12-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13951 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13951 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.448925  H Acceptors
H Donor LogD (pH = 5.5) 1.9141278 
LogD (pH = 7.4) 1.910318  Log P 1.9141766 
Molar Refractivity 48.6319 cm3 Polarizability 19.279125 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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