(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate

C26H18F26O2 — CID 101159211

IUPAC(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate
SMILESCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)Cc1ccccc1
InChIInChI=1S/C26H18F26O2/c1-14(54-13(53)11-12-5-3-2-4-6-12,7-9-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)8-10-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h2-6H,7-11H2,1H3
InChIKeySYWYJWFOPYIRRK-UHFFFAOYSA-N
MW856.38 g/mol
LogP11.57
Rot. Bonds17

About (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate

(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate (PubChem CID 101159211) has the molecular formula C26H18F26O2 and a molecular weight of 856.38 g/mol. Its IUPAC name is (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate.

Molecular Properties

Compound Name(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate
PubChem CID101159211
Molecular FormulaC26H18F26O2
Molecular Weight856.38 g/mol
Exact Mass856.09
IUPAC Name(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate
SMILESCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)Cc1ccccc1
InChIInChI=1S/C26H18F26O2/c1-14(54-13(53)11-12-5-3-2-4-6-12,7-9-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)8-10-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h2-6H,7-11H2,1H3
InChIKeySYWYJWFOPYIRRK-UHFFFAOYSA-N
XLogP11.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.38
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate?
The IUPAC name of (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate (CID 101159211) is (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate.
What is the SMILES notation for (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate?
The canonical SMILES for (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate is CC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)Cc1ccccc1.
What is the InChIKey of (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate?
The InChIKey is SYWYJWFOPYIRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F26O2/c1-14(54-13(53)11-12-5-3-2-4-6-12,7-9-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)8-10-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h2-6H,7-11H2,1H3.
What are the key properties of (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate?
(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate has a molecular weight of 856.38 g/mol, XLogP of 11.57, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate is sourced from PubChem (CID 101159211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).