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

C13H21F3O5 — CID 161285188

IUPAC1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate
SMILESCOC(=O)CCC(CC(=O)OC(C)(C)C)C(O)C(F)(F)F
InChIInChI=1S/C13H21F3O5/c1-12(2,3)21-10(18)7-8(5-6-9(17)20-4)11(19)13(14,15)16/h8,11,19H,5-7H2,1-4H3
InChIKeyMBWUSXCRQJBSGL-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.21
Rot. Bonds6

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

1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate (PubChem CID 161285188) has the molecular formula C13H21F3O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate
PubChem CID161285188
Molecular FormulaC13H21F3O5
Molecular Weight314.30 g/mol
Exact Mass314.13
IUPAC Name1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate
SMILESCOC(=O)CCC(CC(=O)OC(C)(C)C)C(O)C(F)(F)F
InChIInChI=1S/C13H21F3O5/c1-12(2,3)21-10(18)7-8(5-6-9(17)20-4)11(19)13(14,15)16/h8,11,19H,5-7H2,1-4H3
InChIKeyMBWUSXCRQJBSGL-UHFFFAOYSA-N
XLogP2.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.21
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-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate (CID 161285188) is 1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate is COC(=O)CCC(CC(=O)OC(C)(C)C)C(O)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate?
The InChIKey is MBWUSXCRQJBSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O5/c1-12(2,3)21-10(18)7-8(5-6-9(17)20-4)11(19)13(14,15)16/h8,11,19H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate?
1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate has a molecular weight of 314.30 g/mol, XLogP of 2.21, 6 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-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate is sourced from PubChem (CID 161285188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).