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

C14H25FO4 — CID 91691881

IUPAC1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)OCCF
InChIInChI=1S/C14H25FO4/c1-4-7-8-10-18-12(16)14(5-2,6-3)13(17)19-11-9-15/h4-11H2,1-3H3
InChIKeyJVJPIZULWPTJPE-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.04
Rot. Bonds10

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

1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91691881) has the molecular formula C14H25FO4 and a molecular weight of 276.35 g/mol. Its IUPAC name is 1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91691881
Molecular FormulaC14H25FO4
Molecular Weight276.35 g/mol
Exact Mass276.17
IUPAC Name1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)OCCF
InChIInChI=1S/C14H25FO4/c1-4-7-8-10-18-12(16)14(5-2,6-3)13(17)19-11-9-15/h4-11H2,1-3H3
InChIKeyJVJPIZULWPTJPE-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.04
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-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91691881) is 1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)OCCF.
What is the InChIKey of 1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is JVJPIZULWPTJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FO4/c1-4-7-8-10-18-12(16)14(5-2,6-3)13(17)19-11-9-15/h4-11H2,1-3H3.
What are the key properties of 1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(2-fluoroethyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 276.35 g/mol, XLogP of 3.04, 10 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-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91691881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).