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

C10H18F2O3 — CID 62398575

IUPACethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)CC(C)C
InChIInChI=1S/C10H18F2O3/c1-5-15-8(13)10(11,12)9(4,14)6-7(2)3/h7,14H,5-6H2,1-4H3
InChIKeyUMVYDXKBPPIIJY-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.98
Rot. Bonds5

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

ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate (PubChem CID 62398575) has the molecular formula C10H18F2O3 and a molecular weight of 224.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
PubChem CID62398575
Molecular FormulaC10H18F2O3
Molecular Weight224.25 g/mol
Exact Mass224.12
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)CC(C)C
InChIInChI=1S/C10H18F2O3/c1-5-15-8(13)10(11,12)9(4,14)6-7(2)3/h7,14H,5-6H2,1-4H3
InChIKeyUMVYDXKBPPIIJY-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
CID 62398779
ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate
CID 62398989
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate
CID 98506018
ethyl 2-(aminomethyl)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoate
CID 106488875
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-dimethylsilyl-2-fluoropropanoate
CID 154177182
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate
CID 114868881
ethyl 2,4-dimethyl-2-(2-methylpropylamino)pentanoate
CID 61001690

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate (CID 62398575) is ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate is CCOC(=O)C(F)(F)C(C)(O)CC(C)C.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate?
The InChIKey is UMVYDXKBPPIIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O3/c1-5-15-8(13)10(11,12)9(4,14)6-7(2)3/h7,14H,5-6H2,1-4H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate?
ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate has a molecular weight of 224.25 g/mol, XLogP of 1.98, 5 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-3,5-dimethylhexanoate is sourced from PubChem (CID 62398575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).