[2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate

C24H19F13O3 — CID 162347349

IUPAC[2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)c1ccccc1
InChIInChI=1S/C24H19F13O3/c1-13(15-8-4-3-5-9-15)18(39,16-10-6-7-11-17(16)40-14(2)38)12-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h3-11,13,39H,12H2,1-2H3
InChIKeyOHFJSNFWFVJBAO-UHFFFAOYSA-N
MW602.39 g/mol
LogP7.73
Rot. Bonds10

About [2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate

[2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate (PubChem CID 162347349) has the molecular formula C24H19F13O3 and a molecular weight of 602.39 g/mol. Its IUPAC name is [2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate
PubChem CID162347349
Molecular FormulaC24H19F13O3
Molecular Weight602.39 g/mol
Exact Mass602.11
IUPAC Name[2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)c1ccccc1
InChIInChI=1S/C24H19F13O3/c1-13(15-8-4-3-5-9-15)18(39,16-10-6-7-11-17(16)40-14(2)38)12-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h3-11,13,39H,12H2,1-2H3
InChIKeyOHFJSNFWFVJBAO-UHFFFAOYSA-N
XLogP7.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.39
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 156763423
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3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol
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[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
CID 156765059
[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] propanoate
CID 19089422
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]undecan-2-ol
CID 156764401
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol
CID 162348113
[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 11227162
4,4,5,5,6,6,6-heptafluoro-2-(2-propan-2-yloxyphenyl)hexan-2-ol
CID 156764380
[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)phenyl] acetate
CID 156765080
[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate
CID 156763880
1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
CID 156765653

Frequently Asked Questions

What is the IUPAC name of [2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate?
The IUPAC name of [2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate (CID 162347349) is [2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate.
What is the SMILES notation for [2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate?
The canonical SMILES for [2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate is CC(=O)Oc1ccccc1C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)c1ccccc1.
What is the InChIKey of [2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate?
The InChIKey is OHFJSNFWFVJBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F13O3/c1-13(15-8-4-3-5-9-15)18(39,16-10-6-7-11-17(16)40-14(2)38)12-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h3-11,13,39H,12H2,1-2H3.
What are the key properties of [2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate?
[2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate has a molecular weight of 602.39 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate is sourced from PubChem (CID 162347349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).