1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate

C13H23FO5 — CID 159115727

IUPAC1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate
SMILESCOC(=O)CCC(CC(=O)OC(C)(C)C)C(O)CF
InChIInChI=1S/C13H23FO5/c1-13(2,3)19-12(17)7-9(10(15)8-14)5-6-11(16)18-4/h9-10,15H,5-8H2,1-4H3
InChIKeySOSRWHFRVLSUBX-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.62
Rot. Bonds7

About 1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate

1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate (PubChem CID 159115727) has the molecular formula C13H23FO5 and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate
PubChem CID159115727
Molecular FormulaC13H23FO5
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate
SMILESCOC(=O)CCC(CC(=O)OC(C)(C)C)C(O)CF
InChIInChI=1S/C13H23FO5/c1-13(2,3)19-12(17)7-9(10(15)8-14)5-6-11(16)18-4/h9-10,15H,5-8H2,1-4H3
InChIKeySOSRWHFRVLSUBX-UHFFFAOYSA-N
XLogP1.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate (CID 159115727) is 1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate is COC(=O)CCC(CC(=O)OC(C)(C)C)C(O)CF.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate?
The InChIKey is SOSRWHFRVLSUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO5/c1-13(2,3)19-12(17)7-9(10(15)8-14)5-6-11(16)18-4/h9-10,15H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate?
1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate has a molecular weight of 278.32 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate is sourced from PubChem (CID 159115727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).