diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate

C15H23FO4 — CID 11471697

IUPACdiethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate
SMILESC=CCCCC(CC(=C)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H23FO4/c1-5-8-9-10-15(11-12(4)16,13(17)19-6-2)14(18)20-7-3/h5H,1,4,6-11H2,2-3H3
InChIKeyLOBTXDZBUFHROH-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.33
Rot. Bonds10

About diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate

diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate (PubChem CID 11471697) has the molecular formula C15H23FO4 and a molecular weight of 286.34 g/mol. Its IUPAC name is diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate
PubChem CID11471697
Molecular FormulaC15H23FO4
Molecular Weight286.34 g/mol
Exact Mass286.16
IUPAC Namediethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate
SMILESC=CCCCC(CC(=C)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H23FO4/c1-5-8-9-10-15(11-12(4)16,13(17)19-6-2)14(18)20-7-3/h5H,1,4,6-11H2,2-3H3
InChIKeyLOBTXDZBUFHROH-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.33
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-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate?
The IUPAC name of diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate (CID 11471697) is diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate.
What is the SMILES notation for diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate?
The canonical SMILES for diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate is C=CCCCC(CC(=C)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate?
The InChIKey is LOBTXDZBUFHROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FO4/c1-5-8-9-10-15(11-12(4)16,13(17)19-6-2)14(18)20-7-3/h5H,1,4,6-11H2,2-3H3.
What are the key properties of diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate?
diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate has a molecular weight of 286.34 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-fluoroprop-2-enyl)-2-pent-4-enylpropanedioate is sourced from PubChem (CID 11471697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).