(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate

C23H23F15O3 — CID 90823667

IUPAC(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate
SMILESCC(C)(CC(F)(c1ccccc1)C(C)(F)F)C(=O)OCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C23H23F15O3/c1-16(2,11-18(28,17(3,26)27)12-7-5-4-6-8-12)15(40)41-10-9-13(39)19(29,30)21(33,34)23(37,38)22(35,36)20(31,32)14(24)25/h4-8,13-14,39H,9-11H2,1-3H3
InChIKeyXNVOMCIOILFRML-UHFFFAOYSA-N
MW632.40 g/mol
LogP7.66
Rot. Bonds14

About (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate

(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate (PubChem CID 90823667) has the molecular formula C23H23F15O3 and a molecular weight of 632.40 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate
PubChem CID90823667
Molecular FormulaC23H23F15O3
Molecular Weight632.40 g/mol
Exact Mass632.14
IUPAC Name(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate
SMILESCC(C)(CC(F)(c1ccccc1)C(C)(F)F)C(=O)OCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C23H23F15O3/c1-16(2,11-18(28,17(3,26)27)12-7-5-4-6-8-12)15(40)41-10-9-13(39)19(29,30)21(33,34)23(37,38)22(35,36)20(31,32)14(24)25/h4-8,13-14,39H,9-11H2,1-3H3
InChIKeyXNVOMCIOILFRML-UHFFFAOYSA-N
XLogP7.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.40
LogP ≤ 57.66
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 (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate?
The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate (CID 90823667) is (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate is CC(C)(CC(F)(c1ccccc1)C(C)(F)F)C(=O)OCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate?
The InChIKey is XNVOMCIOILFRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F15O3/c1-16(2,11-18(28,17(3,26)27)12-7-5-4-6-8-12)15(40)41-10-9-13(39)19(29,30)21(33,34)23(37,38)22(35,36)20(31,32)14(24)25/h4-8,13-14,39H,9-11H2,1-3H3.
What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate?
(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate has a molecular weight of 632.40 g/mol, XLogP of 7.66, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate is sourced from PubChem (CID 90823667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).