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143239-14-9 molecular structure
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2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-9-methyldec-4-enoic acid

ChemBase ID: 135582
Molecular Formular: C16H28O6
Molecular Mass: 316.38992
Monoisotopic Mass: 316.18858862
SMILES and InChIs

SMILES:
CC(C)CCC/C=C/CC(CC(=O)OCC(CO)O)C(=O)O
Canonical SMILES:
OCC(COC(=O)CC(C(=O)O)C/C=C/CCCC(C)C)O
InChI:
InChI=1S/C16H28O6/c1-12(2)7-5-3-4-6-8-13(16(20)21)9-15(19)22-11-14(18)10-17/h4,6,12-14,17-18H,3,5,7-11H2,1-2H3,(H,20,21)
InChIKey:
RUGIVQZOFGQIOF-UHFFFAOYSA-N

Cite this record

CBID:135582 http://www.chembase.cn/molecule-135582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-9-methyldec-4-enoic acid
IUPAC Traditional name
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-9-methyldec-4-enoic acid
Synonyms
4-(2,3-Dihydroxypropyl) 2-isononenylsuccinate potassium salt solution
4-(2,3-二羟基丙基)2-异壬烯基琥珀酸酯 钾盐 溶液
CAS Number
143239-14-9
MDL Number
MFCD00192050
PubChem SID
24864058
162229856
PubChem CID
71309324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
385905 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.226547  H Acceptors
H Donor LogD (pH = 5.5) 0.7134445 
LogD (pH = 7.4) -1.0081806  Log P 2.0070386 
Molar Refractivity 83.0076 cm3 Polarizability 32.536263 Å3
Polar Surface Area 104.06 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.094 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.406 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Concentration
40 wt. % in H2O expand Show data source
Linear Formula
HOCH2CH(OH)CH2O2CCH2CH(C9H17)CO2K expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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