ethyl 10-(4-iodophenyl)undecanoate

• ChemBase ID: 54752
• Molecular Formular: C19H29IO2
• Molecular Mass: 416.33683
• Monoisotopic Mass: 416.12122817
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 10-(4-iodophenyl)undecanoate
• IUPAC Traditional name: iophendylate
• Synonyms: Ethyl 10-(4-iodophenyl)undecanoate

Database IDs

• CAS Number: 99-79-6
• MDL Number: MFCD00867941
• PubChem SID: 162059515
• PubChem CID: 7458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.886209
• LogD (pH = 7.4): 6.886209
• Log P: 6.886209
• Molar Refractivity: 101.6024 cm^3
• Polarizability: 39.93465 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false