Home > Compound List > Compound details
103204-90-6 molecular structure
click picture or here to close

2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

ChemBase ID: 120095
Molecular Formular: C10H10O4
Molecular Mass: 194.184
Monoisotopic Mass: 194.0579088
SMILES and InChIs

SMILES:
c1(c2c(oc1C)CCCC2=O)C(=O)O
Canonical SMILES:
O=C1CCCc2c1c(C(=O)O)c(o2)C
InChI:
InChI=1S/C10H10O4/c1-5-8(10(12)13)9-6(11)3-2-4-7(9)14-5/h2-4H2,1H3,(H,12,13)
InChIKey:
RDTZWOOKIBKFCJ-UHFFFAOYSA-N

Cite this record

CBID:120095 http://www.chembase.cn/molecule-120095.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
IUPAC Traditional name
2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
Synonyms
2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
2-methyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid
CAS Number
103204-90-6
MDL Number
MFCD11156801
PubChem SID
162214448
PubChem CID
28607143

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28607143 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0427647  H Acceptors
H Donor LogD (pH = 5.5) 0.455744 
LogD (pH = 7.4) -1.2882601  Log P 1.0426081 
Molar Refractivity 49.2775 cm3 Polarizability 18.092978 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle