dimethyl 3-(4-fluorophenyl)pentanedioate

C13H15FO4 — CID 11736903

IUPACdimethyl 3-(4-fluorophenyl)pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C13H15FO4/c1-17-12(15)7-10(8-13(16)18-2)9-3-5-11(14)6-4-9/h3-6,10H,7-8H2,1-2H3
InChIKeyBJBLSDWTKDQYDO-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.04
Rot. Bonds5

About dimethyl 3-(4-fluorophenyl)pentanedioate

dimethyl 3-(4-fluorophenyl)pentanedioate (PubChem CID 11736903) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is dimethyl 3-(4-fluorophenyl)pentanedioate.

Molecular Properties

Compound Namedimethyl 3-(4-fluorophenyl)pentanedioate
PubChem CID11736903
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Namedimethyl 3-(4-fluorophenyl)pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C13H15FO4/c1-17-12(15)7-10(8-13(16)18-2)9-3-5-11(14)6-4-9/h3-6,10H,7-8H2,1-2H3
InChIKeyBJBLSDWTKDQYDO-UHFFFAOYSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-fluorophenyl)pentanedioate?
The IUPAC name of dimethyl 3-(4-fluorophenyl)pentanedioate (CID 11736903) is dimethyl 3-(4-fluorophenyl)pentanedioate.
What is the SMILES notation for dimethyl 3-(4-fluorophenyl)pentanedioate?
The canonical SMILES for dimethyl 3-(4-fluorophenyl)pentanedioate is COC(=O)CC(CC(=O)OC)c1ccc(F)cc1.
What is the InChIKey of dimethyl 3-(4-fluorophenyl)pentanedioate?
The InChIKey is BJBLSDWTKDQYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-17-12(15)7-10(8-13(16)18-2)9-3-5-11(14)6-4-9/h3-6,10H,7-8H2,1-2H3.
What are the key properties of dimethyl 3-(4-fluorophenyl)pentanedioate?
dimethyl 3-(4-fluorophenyl)pentanedioate has a molecular weight of 254.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-fluorophenyl)pentanedioate is sourced from PubChem (CID 11736903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).