1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate

C15H18F8O4 — CID 91742885

IUPAC1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate
SMILESC=CCC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H18F8O4/c1-3-5-9(2)27-11(25)7-4-6-10(24)26-8-13(18,19)15(22,23)14(20,21)12(16)17/h3,9,12H,1,4-8H2,2H3
InChIKeyXEGHYIUREIAYDN-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.38
Rot. Bonds12

About 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate

1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate (PubChem CID 91742885) has the molecular formula C15H18F8O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate
PubChem CID91742885
Molecular FormulaC15H18F8O4
Molecular Weight414.29 g/mol
Exact Mass414.11
IUPAC Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate
SMILESC=CCC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H18F8O4/c1-3-5-9(2)27-11(25)7-4-6-10(24)26-8-13(18,19)15(22,23)14(20,21)12(16)17/h3,9,12H,1,4-8H2,2H3
InChIKeyXEGHYIUREIAYDN-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate (CID 91742885) is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate is C=CCC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate?
The InChIKey is XEGHYIUREIAYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F8O4/c1-3-5-9(2)27-11(25)7-4-6-10(24)26-8-13(18,19)15(22,23)14(20,21)12(16)17/h3,9,12H,1,4-8H2,2H3.
What are the key properties of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate?
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate has a molecular weight of 414.29 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pent-4-en-2-yl pentanedioate is sourced from PubChem (CID 91742885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).