1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate

C15H27FO4 — CID 91691962

IUPAC1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OCCF
InChIInChI=1S/C15H27FO4/c1-4-7-8-9-11-19-13(17)15(5-2,6-3)14(18)20-12-10-16/h4-12H2,1-3H3
InChIKeyOUYNJXBBQIRUOF-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.43
Rot. Bonds11

About 1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate

1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate (PubChem CID 91691962) has the molecular formula C15H27FO4 and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate
PubChem CID91691962
Molecular FormulaC15H27FO4
Molecular Weight290.38 g/mol
Exact Mass290.19
IUPAC Name1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OCCF
InChIInChI=1S/C15H27FO4/c1-4-7-8-9-11-19-13(17)15(5-2,6-3)14(18)20-12-10-16/h4-12H2,1-3H3
InChIKeyOUYNJXBBQIRUOF-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate (CID 91691962) is 1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)OCCF.
What is the InChIKey of 1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate?
The InChIKey is OUYNJXBBQIRUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FO4/c1-4-7-8-9-11-19-13(17)15(5-2,6-3)14(18)20-12-10-16/h4-12H2,1-3H3.
What are the key properties of 1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate?
1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate has a molecular weight of 290.38 g/mol, XLogP of 3.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-fluoroethyl) 3-O-hexyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91691962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).