1-O-butyl 5-O-(2-fluorophenyl) pentanedioate

C15H19FO4 — CID 91709020

IUPAC1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C15H19FO4/c1-2-3-11-19-14(17)9-6-10-15(18)20-13-8-5-4-7-12(13)16/h4-5,7-8H,2-3,6,9-11H2,1H3
InChIKeyFVTUSEHAMODYRZ-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.24
Rot. Bonds8

About 1-O-butyl 5-O-(2-fluorophenyl) pentanedioate

1-O-butyl 5-O-(2-fluorophenyl) pentanedioate (PubChem CID 91709020) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2-fluorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
PubChem CID91709020
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C15H19FO4/c1-2-3-11-19-14(17)9-6-10-15(18)20-13-8-5-4-7-12(13)16/h4-5,7-8H,2-3,6,9-11H2,1H3
InChIKeyFVTUSEHAMODYRZ-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640
bis(2-fluorophenyl) hexanedioate
CID 91704928
5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate
CID 91709010
5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705604
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91706584
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91704754
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(2-fluorophenyl) pentanedioate?
The IUPAC name of 1-O-butyl 5-O-(2-fluorophenyl) pentanedioate (CID 91709020) is 1-O-butyl 5-O-(2-fluorophenyl) pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(2-fluorophenyl) pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(2-fluorophenyl) pentanedioate is CCCCOC(=O)CCCC(=O)Oc1ccccc1F.
What is the InChIKey of 1-O-butyl 5-O-(2-fluorophenyl) pentanedioate?
The InChIKey is FVTUSEHAMODYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-2-3-11-19-14(17)9-6-10-15(18)20-13-8-5-4-7-12(13)16/h4-5,7-8H,2-3,6,9-11H2,1H3.
What are the key properties of 1-O-butyl 5-O-(2-fluorophenyl) pentanedioate?
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate has a molecular weight of 282.31 g/mol, XLogP of 3.24, 8 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-(2-fluorophenyl) pentanedioate is sourced from PubChem (CID 91709020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).