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162214439 molecular structure
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methyl 2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

ChemBase ID: 120086
Molecular Formular: C10H14O4
Molecular Mass: 198.21576
Monoisotopic Mass: 198.08920893
SMILES and InChIs

SMILES:
C1(C(=O)CC(=O)CC1(C)C)C(=O)OC
Canonical SMILES:
COC(=O)C1C(=O)CC(=O)CC1(C)C
InChI:
InChI=1S/C10H14O4/c1-10(2)5-6(11)4-7(12)8(10)9(13)14-3/h8H,4-5H2,1-3H3
InChIKey:
SVEBLMFGANLNNQ-UHFFFAOYSA-N

Cite this record

CBID:120086 http://www.chembase.cn/molecule-120086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
IUPAC Traditional name
methyl 2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
Synonyms
methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
PubChem SID
162214439
PubChem CID
101027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 101027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.801997  H Acceptors
H Donor LogD (pH = 5.5) 1.5197237 
LogD (pH = 7.4) 1.3770298  Log P 1.28855 
Molar Refractivity 49.0251 cm3 Polarizability 19.40381 Å3
Polar Surface Area 60.44 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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