1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C14H16F8O4 — CID 91742858

IUPAC1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H16F8O4/c1-2-3-7-25-9(23)5-4-6-10(24)26-8-12(17,18)14(21,22)13(19,20)11(15)16/h2,11H,1,3-8H2
InChIKeyZRBAXQGZHMOYKE-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.99
Rot. Bonds12

About 1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91742858) has the molecular formula C14H16F8O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is 1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91742858
Molecular FormulaC14H16F8O4
Molecular Weight400.26 g/mol
Exact Mass400.09
IUPAC Name1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H16F8O4/c1-2-3-7-25-9(23)5-4-6-10(24)26-8-12(17,18)14(21,22)13(19,20)11(15)16/h2,11H,1,3-8H2
InChIKeyZRBAXQGZHMOYKE-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91742858) is 1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is C=CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is ZRBAXQGZHMOYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8O4/c1-2-3-7-25-9(23)5-4-6-10(24)26-8-12(17,18)14(21,22)13(19,20)11(15)16/h2,11H,1,3-8H2.
What are the key properties of 1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 400.26 g/mol, XLogP of 3.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91742858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).