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55881-52-2 molecular structure
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5-(diethoxyphosphoryl)pentanoic acid

ChemBase ID: 74946
Molecular Formular: C9H19O5P
Molecular Mass: 238.217921
Monoisotopic Mass: 238.09701034
SMILES and InChIs

SMILES:
P(=O)(OCC)(OCC)CCCCC(=O)O
Canonical SMILES:
CCOP(=O)(OCC)CCCCC(=O)O
InChI:
InChI=1S/C9H19O5P/c1-3-13-15(12,14-4-2)8-6-5-7-9(10)11/h3-8H2,1-2H3,(H,10,11)
InChIKey:
YGEORQNREMLBKS-UHFFFAOYSA-N

Cite this record

CBID:74946 http://www.chembase.cn/molecule-74946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(diethoxyphosphoryl)pentanoic acid
IUPAC Traditional name
5-(diethoxyphosphoryl)pentanoic acid
Synonyms
5-(Diethylphosphono)pentanoic acid
5-(Diethoxyphosphoryl)pentanoic acid
Diethyl (4-carboxybut-1-yl)phosphonate
CAS Number
55881-52-2
MDL Number
MFCD00800260
PubChem SID
162039864
PubChem CID
2773735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR10733 external link Add to cart Please log in.
Data Source Data ID
PubChem 2773735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7425184  H Acceptors
H Donor LogD (pH = 5.5) 0.19906268 
LogD (pH = 7.4) -1.5846888  Log P 1.0258679 
Molar Refractivity 55.9036 cm3 Polarizability 22.626265 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
19-20°C expand Show data source
Density
1.1401 expand Show data source
Refractive Index
1.4509 expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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