ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate

C11H20F2O4 — CID 62398989

IUPACethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)CC(C)(C)OC
InChIInChI=1S/C11H20F2O4/c1-6-17-8(14)11(12,13)10(4,15)7-9(2,3)16-5/h15H,6-7H2,1-5H3
InChIKeyGJJLQRWJHPZXKW-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.75
Rot. Bonds6

About ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate

ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate (PubChem CID 62398989) has the molecular formula C11H20F2O4 and a molecular weight of 254.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate
PubChem CID62398989
Molecular FormulaC11H20F2O4
Molecular Weight254.27 g/mol
Exact Mass254.13
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)CC(C)(C)OC
InChIInChI=1S/C11H20F2O4/c1-6-17-8(14)11(12,13)10(4,15)7-9(2,3)16-5/h15H,6-7H2,1-5H3
InChIKeyGJJLQRWJHPZXKW-UHFFFAOYSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
CID 62398575
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
CID 62398779
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
CID 174437324
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate
CID 129082246
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 2-chloro-2-methoxypropanoate
CID 139826833
ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate (CID 62398989) is ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate is CCOC(=O)C(F)(F)C(C)(O)CC(C)(C)OC.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate?
The InChIKey is GJJLQRWJHPZXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O4/c1-6-17-8(14)11(12,13)10(4,15)7-9(2,3)16-5/h15H,6-7H2,1-5H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate?
ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate has a molecular weight of 254.27 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate is sourced from PubChem (CID 62398989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).