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56540-06-8 molecular structure
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ethyl 2,4-dioxo-6-phenylcyclohexane-1-carboxylate

ChemBase ID: 54800
Molecular Formular: C15H16O4
Molecular Mass: 260.28514
Monoisotopic Mass: 260.10485899
SMILES and InChIs

SMILES:
C1(C(=O)CC(=O)CC1c1ccccc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1C(=O)CC(=O)CC1c1ccccc1
InChI:
InChI=1S/C15H16O4/c1-2-19-15(18)14-12(8-11(16)9-13(14)17)10-6-4-3-5-7-10/h3-7,12,14H,2,8-9H2,1H3
InChIKey:
BXVBHUOYUZLPLZ-UHFFFAOYSA-N

Cite this record

CBID:54800 http://www.chembase.cn/molecule-54800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,4-dioxo-6-phenylcyclohexane-1-carboxylate
IUPAC Traditional name
ethyl 2,4-dioxo-6-phenylcyclohexane-1-carboxylate
Synonyms
Ethyl 2,4-dioxo-6-phenylcyclohexanecarboxylate
CAS Number
56540-06-8
MDL Number
MFCD00157158
PubChem SID
162059563
PubChem CID
12617805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 12617805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.861346  H Acceptors
H Donor LogD (pH = 5.5) 2.7122593 
LogD (pH = 7.4) 2.6976998  Log P 2.4791148 
Molar Refractivity 69.3936 cm3 Polarizability 27.09848 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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