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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 143239-14-9
• MDL Number: MFCD00192050
• PubChem SID: 24864058; 162229856
• PubChem CID: 71309324

CALCULATED PROPERTIES

• Acid pKa: 4.226547
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7134445
• LogD (pH = 7.4): -1.0081806
• Log P: 2.0070386
• Molar Refractivity: 83.0076 cm^3
• Polarizability: 32.536263 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.094 g/mL at 25 °C
• Refractive Index: n20/D 1.406

Safety Information

• German water hazard class: 3

Product Information

• Concentration: 40 wt. % in H2O
• Linear Formula: HOCH2CH(OH)CH2O2CCH2CH(C9H17)CO2K