1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate

C17H23FO4 — CID 91711811

IUPAC1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C17H23FO4/c1-3-4-12-21-16(19)6-5-7-17(20)22-13(2)14-8-10-15(18)11-9-14/h8-11,13H,3-7,12H2,1-2H3
InChIKeyODPJDRXLHULCLD-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.94
Rot. Bonds9

About 1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate

1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate (PubChem CID 91711811) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate
PubChem CID91711811
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C17H23FO4/c1-3-4-12-21-16(19)6-5-7-17(20)22-13(2)14-8-10-15(18)11-9-14/h8-11,13H,3-7,12H2,1-2H3
InChIKeyODPJDRXLHULCLD-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate?
The IUPAC name of 1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate (CID 91711811) is 1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate is CCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1.
What is the InChIKey of 1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate?
The InChIKey is ODPJDRXLHULCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-3-4-12-21-16(19)6-5-7-17(20)22-13(2)14-8-10-15(18)11-9-14/h8-11,13H,3-7,12H2,1-2H3.
What are the key properties of 1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate?
1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate has a molecular weight of 310.37 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-[1-(4-fluorophenyl)ethyl] pentanedioate is sourced from PubChem (CID 91711811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).