5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate

C14H19F7O4 — CID 91709509

IUPAC5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O4/c1-2-3-4-8-24-10(22)6-5-7-11(23)25-9-12(15,16)13(17,18)14(19,20)21/h2-9H2,1H3
InChIKeyGPAIPLZISAQGIU-UHFFFAOYSA-N
MW384.29 g/mol
LogP4.27
Rot. Bonds11

About 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate

5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate (PubChem CID 91709509) has the molecular formula C14H19F7O4 and a molecular weight of 384.29 g/mol. Its IUPAC name is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate
PubChem CID91709509
Molecular FormulaC14H19F7O4
Molecular Weight384.29 g/mol
Exact Mass384.12
IUPAC Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O4/c1-2-3-4-8-24-10(22)6-5-7-11(23)25-9-12(15,16)13(17,18)14(19,20)21/h2-9H2,1H3
InChIKeyGPAIPLZISAQGIU-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate (CID 91709509) is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate is CCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate?
The InChIKey is GPAIPLZISAQGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F7O4/c1-2-3-4-8-24-10(22)6-5-7-11(23)25-9-12(15,16)13(17,18)14(19,20)21/h2-9H2,1H3.
What are the key properties of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate?
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate has a molecular weight of 384.29 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl pentanedioate is sourced from PubChem (CID 91709509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).