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

C20H18F6O4 — CID 91717350

IUPAC5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCc1ccc2ccccc2c1
InChIInChI=1S/C20H18F6O4/c21-18(20(24,25)26)19(22,23)12-30-17(28)7-3-6-16(27)29-11-13-8-9-14-4-1-2-5-15(14)10-13/h1-2,4-5,8-10,18H,3,6-7,11-12H2
InChIKeyKNQHWAHMXAGPMD-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.13
Rot. Bonds9

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

5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate (PubChem CID 91717350) has the molecular formula C20H18F6O4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
PubChem CID91717350
Molecular FormulaC20H18F6O4
Molecular Weight436.35 g/mol
Exact Mass436.11
IUPAC Name5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCc1ccc2ccccc2c1
InChIInChI=1S/C20H18F6O4/c21-18(20(24,25)26)19(22,23)12-30-17(28)7-3-6-16(27)29-11-13-8-9-14-4-1-2-5-15(14)10-13/h1-2,4-5,8-10,18H,3,6-7,11-12H2
InChIKeyKNQHWAHMXAGPMD-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The IUPAC name of 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate (CID 91717350) is 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate.
What is the SMILES notation for 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The canonical SMILES for 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCc1ccc2ccccc2c1.
What is the InChIKey of 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The InChIKey is KNQHWAHMXAGPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O4/c21-18(20(24,25)26)19(22,23)12-30-17(28)7-3-6-16(27)29-11-13-8-9-14-4-1-2-5-15(14)10-13/h1-2,4-5,8-10,18H,3,6-7,11-12H2.
What are the key properties of 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate has a molecular weight of 436.35 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate is sourced from PubChem (CID 91717350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).