diethyl 2-fluoro-2-hex-5-enylpropanedioate

C13H21FO4 — CID 134500108

IUPACdiethyl 2-fluoro-2-hex-5-enylpropanedioate
SMILESC=CCCCCC(F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H21FO4/c1-4-7-8-9-10-13(14,11(15)17-5-2)12(16)18-6-3/h4H,1,5-10H2,2-3H3
InChIKeyDJVDYLWDTIIVFM-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.57
Rot. Bonds9

About diethyl 2-fluoro-2-hex-5-enylpropanedioate

diethyl 2-fluoro-2-hex-5-enylpropanedioate (PubChem CID 134500108) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is diethyl 2-fluoro-2-hex-5-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-fluoro-2-hex-5-enylpropanedioate
PubChem CID134500108
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Namediethyl 2-fluoro-2-hex-5-enylpropanedioate
SMILESC=CCCCCC(F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H21FO4/c1-4-7-8-9-10-13(14,11(15)17-5-2)12(16)18-6-3/h4H,1,5-10H2,2-3H3
InChIKeyDJVDYLWDTIIVFM-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-fluoro-2-hex-5-enylpropanedioate?
The IUPAC name of diethyl 2-fluoro-2-hex-5-enylpropanedioate (CID 134500108) is diethyl 2-fluoro-2-hex-5-enylpropanedioate.
What is the SMILES notation for diethyl 2-fluoro-2-hex-5-enylpropanedioate?
The canonical SMILES for diethyl 2-fluoro-2-hex-5-enylpropanedioate is C=CCCCCC(F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-fluoro-2-hex-5-enylpropanedioate?
The InChIKey is DJVDYLWDTIIVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO4/c1-4-7-8-9-10-13(14,11(15)17-5-2)12(16)18-6-3/h4H,1,5-10H2,2-3H3.
What are the key properties of diethyl 2-fluoro-2-hex-5-enylpropanedioate?
diethyl 2-fluoro-2-hex-5-enylpropanedioate has a molecular weight of 260.30 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-fluoro-2-hex-5-enylpropanedioate is sourced from PubChem (CID 134500108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).