1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C21H18F8O4 — CID 91717352

IUPAC1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCc1ccc2ccccc2c1
InChIInChI=1S/C21H18F8O4/c22-18(23)20(26,27)21(28,29)19(24,25)12-33-17(31)7-3-6-16(30)32-11-13-8-9-14-4-1-2-5-15(14)10-13/h1-2,4-5,8-10,18H,3,6-7,11-12H2
InChIKeyWQRSPADQHSGMPZ-UHFFFAOYSA-N
MW486.36 g/mol
LogP5.77
Rot. Bonds11

About 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91717352) has the molecular formula C21H18F8O4 and a molecular weight of 486.36 g/mol. Its IUPAC name is 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91717352
Molecular FormulaC21H18F8O4
Molecular Weight486.36 g/mol
Exact Mass486.11
IUPAC Name1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCc1ccc2ccccc2c1
InChIInChI=1S/C21H18F8O4/c22-18(23)20(26,27)21(28,29)19(24,25)12-33-17(31)7-3-6-16(30)32-11-13-8-9-14-4-1-2-5-15(14)10-13/h1-2,4-5,8-10,18H,3,6-7,11-12H2
InChIKeyWQRSPADQHSGMPZ-UHFFFAOYSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.36
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91717352) is 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCc1ccc2ccccc2c1.
What is the InChIKey of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is WQRSPADQHSGMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F8O4/c22-18(23)20(26,27)21(28,29)19(24,25)12-33-17(31)7-3-6-16(30)32-11-13-8-9-14-4-1-2-5-15(14)10-13/h1-2,4-5,8-10,18H,3,6-7,11-12H2.
What are the key properties of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 486.36 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(naphthalen-2-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91717352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).