prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

• ChemBase ID: 98351
• Molecular Formular: C10H5F13O2
• Molecular Mass: 404.1247416
• Monoisotopic Mass: 404.00819626
• SMILES: O(CC=C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CCOC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H5F13O2/c1-2-3-25-4(24)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1,3H2
• InChIKey: DASVACNPTZCVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
• IUPAC Traditional name: prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
• Synonyms: Allyl perfluoroheptanoate

Database IDs

• MDL Number: MFCD00080735
• PubChem SID: 162084789
• PubChem CID: 2735869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2893405
• LogD (pH = 7.4): 5.2893405
• Log P: 5.2893405
• Molar Refractivity: 50.9257 cm^3
• Polarizability: 19.493805 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant