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6712-10-3 molecular structure
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10-oxo-10-phenyldecanoic acid

ChemBase ID: 108266
Molecular Formular: C16H22O3
Molecular Mass: 262.34408
Monoisotopic Mass: 262.15689456
SMILES and InChIs

SMILES:
OC(=O)CCCCCCCCC(=O)c1ccccc1
Canonical SMILES:
OC(=O)CCCCCCCCC(=O)c1ccccc1
InChI:
InChI=1S/C16H22O3/c17-15(14-10-6-5-7-11-14)12-8-3-1-2-4-9-13-16(18)19/h5-7,10-11H,1-4,8-9,12-13H2,(H,18,19)
InChIKey:
KZXDTTMFTKLRDV-UHFFFAOYSA-N

Cite this record

CBID:108266 http://www.chembase.cn/molecule-108266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-oxo-10-phenyldecanoic acid
IUPAC Traditional name
10-oxo-10-phenyldecanoic acid
Synonyms
9-BENZOYLNONANOIC ACID
CAS Number
6712-10-3
PubChem SID
162095623
PubChem CID
298877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05206725 external link Add to cart Please log in.
Data Source Data ID
PubChem 298877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0211167  H Acceptors
H Donor LogD (pH = 5.5) 3.4201725 
LogD (pH = 7.4) 1.6721412  Log P 4.023168 
Molar Refractivity 74.9601 cm3 Polarizability 29.303848 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206725 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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