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4388-56-1 molecular structure
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3-(1,3-dioxolan-2-yl)propanoic acid

ChemBase ID: 294366
Molecular Formular: C6H10O4
Molecular Mass: 146.1412
Monoisotopic Mass: 146.0579088
SMILES and InChIs

SMILES:
O=C(O)CCC1OCCO1
Canonical SMILES:
OC(=O)CCC1OCCO1
InChI:
InChI=1S/C6H10O4/c7-5(8)1-2-6-9-3-4-10-6/h6H,1-4H2,(H,7,8)
InChIKey:
OMRKVBGGCFPFQR-UHFFFAOYSA-N

Cite this record

CBID:294366 http://www.chembase.cn/molecule-294366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,3-dioxolan-2-yl)propanoic acid
IUPAC Traditional name
3-(1,3-dioxolan-2-yl)propanoic acid
Synonyms
3-(1,3-Dioxolan-2-yl)propanoic acid
CAS Number
4388-56-1
PubChem SID
180679897
PubChem CID
13030227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13030227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1813316  H Acceptors
H Donor LogD (pH = 5.5) -1.329486 
LogD (pH = 7.4) -3.0391886  Log P 0.0068828375 
Molar Refractivity 32.474 cm3 Polarizability 13.101962 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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