benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate

C17H13F13O3 — CID 162347733

IUPACbenzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
SMILESCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C17H13F13O3/c1-11(32,10(31)33-7-9-5-3-2-4-6-9)8-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-6,32H,7-8H2,1H3
InChIKeyWUMOBXQSRIRYBM-UHFFFAOYSA-N
MW512.26 g/mol
LogP5.61
Rot. Bonds9

About benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate

benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate (PubChem CID 162347733) has the molecular formula C17H13F13O3 and a molecular weight of 512.26 g/mol. Its IUPAC name is benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate.

Molecular Properties

Compound Namebenzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
PubChem CID162347733
Molecular FormulaC17H13F13O3
Molecular Weight512.26 g/mol
Exact Mass512.07
IUPAC Namebenzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
SMILESCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C17H13F13O3/c1-11(32,10(31)33-7-9-5-3-2-4-6-9)8-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-6,32H,7-8H2,1H3
InChIKeyWUMOBXQSRIRYBM-UHFFFAOYSA-N
XLogP5.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.26
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate?
The IUPAC name of benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate (CID 162347733) is benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate.
What is the SMILES notation for benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate?
The canonical SMILES for benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate is CC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate?
The InChIKey is WUMOBXQSRIRYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F13O3/c1-11(32,10(31)33-7-9-5-3-2-4-6-9)8-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-6,32H,7-8H2,1H3.
What are the key properties of benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate?
benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate has a molecular weight of 512.26 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate is sourced from PubChem (CID 162347733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).