(2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate

C13H20F4O5 — CID 86710490

IUPAC(2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)C(F)(F)C(OC(=O)C(F)(F)C(O)C(C)C)C(C)C
InChIInChI=1S/C13H20F4O5/c1-6(2)8(18)12(14,15)11(20)22-9(7(3)4)13(16,17)10(19)21-5/h6-9,18H,1-5H3
InChIKeyLFDITVLZNPTHDZ-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.01
Rot. Bonds7

About (2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate

(2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate (PubChem CID 86710490) has the molecular formula C13H20F4O5 and a molecular weight of 332.29 g/mol. Its IUPAC name is (2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Name(2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate
PubChem CID86710490
Molecular FormulaC13H20F4O5
Molecular Weight332.29 g/mol
Exact Mass332.12
IUPAC Name(2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)C(F)(F)C(OC(=O)C(F)(F)C(O)C(C)C)C(C)C
InChIInChI=1S/C13H20F4O5/c1-6(2)8(18)12(14,15)11(20)22-9(7(3)4)13(16,17)10(19)21-5/h6-9,18H,1-5H3
InChIKeyLFDITVLZNPTHDZ-UHFFFAOYSA-N
XLogP2.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The IUPAC name of (2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate (CID 86710490) is (2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for (2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The canonical SMILES for (2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate is COC(=O)C(F)(F)C(OC(=O)C(F)(F)C(O)C(C)C)C(C)C.
What is the InChIKey of (2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The InChIKey is LFDITVLZNPTHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O5/c1-6(2)8(18)12(14,15)11(20)22-9(7(3)4)13(16,17)10(19)21-5/h6-9,18H,1-5H3.
What are the key properties of (2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate?
(2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate has a molecular weight of 332.29 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1-methoxy-4-methyl-1-oxopentan-3-yl) 2,2-difluoro-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 86710490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).