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

C10H18F2O3 — CID 154300187

IUPACethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
SMILESCCOC(=O)C(F)(F)C(O)CCC(C)C
InChIInChI=1S/C10H18F2O3/c1-4-15-9(14)10(11,12)8(13)6-5-7(2)3/h7-8,13H,4-6H2,1-3H3
InChIKeyLTLKGTQWNMPXGU-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.98
Rot. Bonds6

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

ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate (PubChem CID 154300187) has the molecular formula C10H18F2O3 and a molecular weight of 224.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
PubChem CID154300187
Molecular FormulaC10H18F2O3
Molecular Weight224.25 g/mol
Exact Mass224.12
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
SMILESCCOC(=O)C(F)(F)C(O)CCC(C)C
InChIInChI=1S/C10H18F2O3/c1-4-15-9(14)10(11,12)8(13)6-5-7(2)3/h7-8,13H,4-6H2,1-3H3
InChIKeyLTLKGTQWNMPXGU-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-5-methylsulfanylpentanoate
CID 62398991
ethyl 3-amino-2,2-difluoro-4-methylpentanoate
CID 165438541
ethyl 2,2-difluoro-3-hydroxy-5-(2-methoxypropan-2-yloxy)pentanoate
CID 143620723
ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 14503329
ethyl (4R)-2,2-difluoro-3,4,5-trihydroxypentanoate
CID 143803967
ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
CID 62398779
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
ethyl 3-amino-3-cyclopropyl-2,2-difluoropropanoate;hydrochloride
CID 119032090
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate (CID 154300187) is ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate is CCOC(=O)C(F)(F)C(O)CCC(C)C.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate?
The InChIKey is LTLKGTQWNMPXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O3/c1-4-15-9(14)10(11,12)8(13)6-5-7(2)3/h7-8,13H,4-6H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate?
ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate has a molecular weight of 224.25 g/mol, XLogP of 1.98, 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-6-methylheptanoate is sourced from PubChem (CID 154300187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).