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99-79-6 molecular structure
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ethyl 10-(4-iodophenyl)undecanoate

ChemBase ID: 54752
Molecular Formular: C19H29IO2
Molecular Mass: 416.33683
Monoisotopic Mass: 416.12122817
SMILES and InChIs

SMILES:
C(=O)(OCC)CCCCCCCCC(c1ccc(cc1)I)C
Canonical SMILES:
CCOC(=O)CCCCCCCCC(c1ccc(cc1)I)C
InChI:
InChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3
InChIKey:
LAYLQVBQIBQVLL-UHFFFAOYSA-N

Cite this record

CBID:54752 http://www.chembase.cn/molecule-54752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 10-(4-iodophenyl)undecanoate
IUPAC Traditional name
iophendylate
Synonyms
Ethyl 10-(4-iodophenyl)undecanoate
CAS Number
99-79-6
MDL Number
MFCD00867941
PubChem SID
162059515
PubChem CID
7458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
059684 external link Add to cart Please log in.
Data Source Data ID
PubChem 7458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.886209  LogD (pH = 7.4) 6.886209 
Log P 6.886209  Molar Refractivity 101.6024 cm3
Polarizability 39.93465 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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