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162214485 molecular structure
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2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

ChemBase ID: 120132
Molecular Formular: C12H14O4
Molecular Mass: 222.23716
Monoisotopic Mass: 222.08920893
SMILES and InChIs

SMILES:
c1(c2c(oc1C)CC(CC2=O)(C)C)C(=O)O
Canonical SMILES:
O=C1CC(C)(C)Cc2c1c(C(=O)O)c(o2)C
InChI:
InChI=1S/C12H14O4/c1-6-9(11(14)15)10-7(13)4-12(2,3)5-8(10)16-6/h4-5H2,1-3H3,(H,14,15)
InChIKey:
RVUBGUZEGNBNED-UHFFFAOYSA-N

Cite this record

CBID:120132 http://www.chembase.cn/molecule-120132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
IUPAC Traditional name
2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid
Synonyms
2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid
PubChem SID
162214485
PubChem CID
14471244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14471244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.042681  H Acceptors
H Donor LogD (pH = 5.5) 1.0427483 
LogD (pH = 7.4) -0.70127183  Log P 1.6296743 
Molar Refractivity 58.3012 cm3 Polarizability 21.738306 Å3
Polar Surface Area 67.51 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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