ethyl 2-fluoro-3-hydroxy-3-methylhexanoate

C9H17FO3 — CID 79366281

IUPACethyl 2-fluoro-3-hydroxy-3-methylhexanoate
SMILESCCCC(C)(O)C(F)C(=O)OCC
InChIInChI=1S/C9H17FO3/c1-4-6-9(3,12)7(10)8(11)13-5-2/h7,12H,4-6H2,1-3H3
InChIKeyLMNREMMQGZDQPC-UHFFFAOYSA-N
MW192.23 g/mol
LogP1.44
Rot. Bonds5

About ethyl 2-fluoro-3-hydroxy-3-methylhexanoate

ethyl 2-fluoro-3-hydroxy-3-methylhexanoate (PubChem CID 79366281) has the molecular formula C9H17FO3 and a molecular weight of 192.23 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-3-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-3-methylhexanoate
PubChem CID79366281
Molecular FormulaC9H17FO3
Molecular Weight192.23 g/mol
Exact Mass192.12
IUPAC Nameethyl 2-fluoro-3-hydroxy-3-methylhexanoate
SMILESCCCC(C)(O)C(F)C(=O)OCC
InChIInChI=1S/C9H17FO3/c1-4-6-9(3,12)7(10)8(11)13-5-2/h7,12H,4-6H2,1-3H3
InChIKeyLMNREMMQGZDQPC-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-fluoro-3-hydroxy-3-methylpentanoate
CID 13334105
ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate
CID 124511842
ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate
CID 102276690
ethyl 2-fluoro-4-methoxy-3,3-dimethylbutanoate
CID 170098763
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
diethyl 2-(1,1-difluoro-2-methylpropan-2-yl)propanedioate
CID 129050677
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366289
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-3-methylhexanoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-3-methylhexanoate (CID 79366281) is ethyl 2-fluoro-3-hydroxy-3-methylhexanoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-3-methylhexanoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-3-methylhexanoate is CCCC(C)(O)C(F)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-3-methylhexanoate?
The InChIKey is LMNREMMQGZDQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO3/c1-4-6-9(3,12)7(10)8(11)13-5-2/h7,12H,4-6H2,1-3H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-3-methylhexanoate?
ethyl 2-fluoro-3-hydroxy-3-methylhexanoate has a molecular weight of 192.23 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-hydroxy-3-methylhexanoate is sourced from PubChem (CID 79366281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).