ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate

C11H20F2O3 — CID 62398779

IUPACethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)CCC(C)C
InChIInChI=1S/C11H20F2O3/c1-5-16-9(14)11(12,13)10(4,15)7-6-8(2)3/h8,15H,5-7H2,1-4H3
InChIKeyJGIYBOWBWYIRHR-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.37
Rot. Bonds6

About ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate

ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate (PubChem CID 62398779) has the molecular formula C11H20F2O3 and a molecular weight of 238.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
PubChem CID62398779
Molecular FormulaC11H20F2O3
Molecular Weight238.27 g/mol
Exact Mass238.14
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)CCC(C)C
InChIInChI=1S/C11H20F2O3/c1-5-16-9(14)11(12,13)10(4,15)7-6-8(2)3/h8,15H,5-7H2,1-4H3
InChIKeyJGIYBOWBWYIRHR-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
CID 62398575
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate
CID 62398989
ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
CID 154300187
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate
CID 103972541
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-(3-methylbutyl)hexanoate
CID 134864009
ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate
CID 139661267
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
2-hydroxy-2,5-dimethylhexanamide
CID 62224009
ethyl 2-fluoro-2-methylpentanoate
CID 157367290

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate (CID 62398779) is ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate is CCOC(=O)C(F)(F)C(C)(O)CCC(C)C.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate?
The InChIKey is JGIYBOWBWYIRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O3/c1-5-16-9(14)11(12,13)10(4,15)7-6-8(2)3/h8,15H,5-7H2,1-4H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate?
ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate has a molecular weight of 238.27 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate is sourced from PubChem (CID 62398779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).