5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate

C14H25FO4 — CID 58898430

IUPAC5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC(C)(C)C)C(=O)OCCF
InChIInChI=1S/C14H25FO4/c1-6-11(13(17)18-8-7-15)9-10(2)12(16)19-14(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyCNMDKYYDCOSZEH-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.89
Rot. Bonds7

About 5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate

5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate (PubChem CID 58898430) has the molecular formula C14H25FO4 and a molecular weight of 276.35 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate
PubChem CID58898430
Molecular FormulaC14H25FO4
Molecular Weight276.35 g/mol
Exact Mass276.17
IUPAC Name5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC(C)(C)C)C(=O)OCCF
InChIInChI=1S/C14H25FO4/c1-6-11(13(17)18-8-7-15)9-10(2)12(16)19-14(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyCNMDKYYDCOSZEH-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate (CID 58898430) is 5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate is CCC(CC(C)C(=O)OC(C)(C)C)C(=O)OCCF.
What is the InChIKey of 5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate?
The InChIKey is CNMDKYYDCOSZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FO4/c1-6-11(13(17)18-8-7-15)9-10(2)12(16)19-14(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate?
5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate has a molecular weight of 276.35 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(2-fluoroethyl) 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 58898430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).