methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate

C8H14F2O3 — CID 86663801

IUPACmethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
SMILESCOC(=O)C(F)(F)C(O)CC(C)C
InChIInChI=1S/C8H14F2O3/c1-5(2)4-6(11)8(9,10)7(12)13-3/h5-6,11H,4H2,1-3H3
InChIKeyWVMSTHSMQCWYGV-UHFFFAOYSA-N
MW196.19 g/mol
LogP1.20
Rot. Bonds4

About methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate

methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate (PubChem CID 86663801) has the molecular formula C8H14F2O3 and a molecular weight of 196.19 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
PubChem CID86663801
Molecular FormulaC8H14F2O3
Molecular Weight196.19 g/mol
Exact Mass196.09
IUPAC Namemethyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
SMILESCOC(=O)C(F)(F)C(O)CC(C)C
InChIInChI=1S/C8H14F2O3/c1-5(2)4-6(11)8(9,10)7(12)13-3/h5-6,11H,4H2,1-3H3
InChIKeyWVMSTHSMQCWYGV-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
CID 101056693
methyl (3S)-2,2,3-trifluorobutanoate
CID 139504905
methyl 4-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoate
CID 63900664
ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
CID 154300187
methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate
CID 90268343
2-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-4-methylpentanoic acid
CID 21472782
methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
CID 138566994
methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
CID 87522003
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
tert-butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate?
The IUPAC name of methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate (CID 86663801) is methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate?
The canonical SMILES for methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate is COC(=O)C(F)(F)C(O)CC(C)C.
What is the InChIKey of methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate?
The InChIKey is WVMSTHSMQCWYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O3/c1-5(2)4-6(11)8(9,10)7(12)13-3/h5-6,11H,4H2,1-3H3.
What are the key properties of methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate?
methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate has a molecular weight of 196.19 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 86663801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).