ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate

C19H17F13O3 — CID 162347902

IUPACethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate
SMILESCCOC(=O)C(O)(CCc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H17F13O3/c1-2-35-12(33)13(34,9-8-11-6-4-3-5-7-11)10-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-7,34H,2,8-10H2,1H3
InChIKeyPPKYFMLJOGNGCM-UHFFFAOYSA-N
MW540.32 g/mol
LogP6.04
Rot. Bonds11

About ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate

ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate (PubChem CID 162347902) has the molecular formula C19H17F13O3 and a molecular weight of 540.32 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate
PubChem CID162347902
Molecular FormulaC19H17F13O3
Molecular Weight540.32 g/mol
Exact Mass540.10
IUPAC Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate
SMILESCCOC(=O)C(O)(CCc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H17F13O3/c1-2-35-12(33)13(34,9-8-11-6-4-3-5-7-11)10-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-7,34H,2,8-10H2,1H3
InChIKeyPPKYFMLJOGNGCM-UHFFFAOYSA-N
XLogP6.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.32
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate (CID 162347902) is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate is CCOC(=O)C(O)(CCc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate?
The InChIKey is PPKYFMLJOGNGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F13O3/c1-2-35-12(33)13(34,9-8-11-6-4-3-5-7-11)10-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-7,34H,2,8-10H2,1H3.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate?
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate has a molecular weight of 540.32 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-(2-phenylethyl)nonanoate is sourced from PubChem (CID 162347902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).