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6191-97-5 molecular structure
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3,3-diethoxypropanoic acid

ChemBase ID: 294653
Molecular Formular: C7H14O4
Molecular Mass: 162.18366
Monoisotopic Mass: 162.08920893
SMILES and InChIs

SMILES:
O=C(O)CC(OCC)OCC
Canonical SMILES:
CCOC(CC(=O)O)OCC
InChI:
InChI=1S/C7H14O4/c1-3-10-7(11-4-2)5-6(8)9/h7H,3-5H2,1-2H3,(H,8,9)
InChIKey:
AKTDHHFJFNIILG-UHFFFAOYSA-N

Cite this record

CBID:294653 http://www.chembase.cn/molecule-294653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-diethoxypropanoic acid
IUPAC Traditional name
3,3-diethoxypropanoic acid
Synonyms
3,3-Diethoxypropanoic acid
CAS Number
6191-97-5
MDL Number
MFCD06208054
PubChem SID
180680184
PubChem CID
415282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD81316 Please log in.
Data Source Data ID
PubChem 415282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4618487  H Acceptors
H Donor LogD (pH = 5.5) -0.24274792 
LogD (pH = 7.4) -2.0075076  Log P 0.832064 
Molar Refractivity 39.0748 cm3 Polarizability 15.614053 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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