5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C16H18F8O4 — CID 91742886

IUPAC5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H18F8O4/c1-3-6-10(4-2)28-12(26)8-5-7-11(25)27-9-14(19,20)16(23,24)15(21,22)13(17)18/h3-4,10,13H,1-2,5-9H2
InChIKeyOPLURIHZQSQRNT-UHFFFAOYSA-N
MW426.30 g/mol
LogP4.54
Rot. Bonds13

About 5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91742886) has the molecular formula C16H18F8O4 and a molecular weight of 426.30 g/mol. Its IUPAC name is 5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91742886
Molecular FormulaC16H18F8O4
Molecular Weight426.30 g/mol
Exact Mass426.11
IUPAC Name5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H18F8O4/c1-3-6-10(4-2)28-12(26)8-5-7-11(25)27-9-14(19,20)16(23,24)15(21,22)13(17)18/h3-4,10,13H,1-2,5-9H2
InChIKeyOPLURIHZQSQRNT-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.54
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 5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91742886) is 5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is OPLURIHZQSQRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F8O4/c1-3-6-10(4-2)28-12(26)8-5-7-11(25)27-9-14(19,20)16(23,24)15(21,22)13(17)18/h3-4,10,13H,1-2,5-9H2.
What are the key properties of 5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 426.30 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hexa-1,5-dien-3-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91742886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).