tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate

C11H20F2O4 — CID 118421937

IUPACtert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate
SMILESCOCCC(O)(CC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C11H20F2O4/c1-10(2,3)17-8(14)7-11(15,9(12)13)5-6-16-4/h9,15H,5-7H2,1-4H3
InChIKeyPLOOSGDCFCTEOW-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.75
Rot. Bonds6

About tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate

tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate (PubChem CID 118421937) has the molecular formula C11H20F2O4 and a molecular weight of 254.27 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate
PubChem CID118421937
Molecular FormulaC11H20F2O4
Molecular Weight254.27 g/mol
Exact Mass254.13
IUPAC Nametert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate
SMILESCOCCC(O)(CC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C11H20F2O4/c1-10(2,3)17-8(14)7-11(15,9(12)13)5-6-16-4/h9,15H,5-7H2,1-4H3
InChIKeyPLOOSGDCFCTEOW-UHFFFAOYSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate
CID 66337989
tert-butyl 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 155606966
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565
tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate
CID 54454265
tert-butyl 3-hydroxy-6-methoxyhexanoate
CID 23355644
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid
CID 160513867
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860
tert-butyl 3-(3-methoxypropoxy)propanoate
CID 116659194
tert-butyl 2-(3-methoxypropanoylamino)acetate
CID 173312753
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate (CID 118421937) is tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate is COCCC(O)(CC(=O)OC(C)(C)C)C(F)F.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate?
The InChIKey is PLOOSGDCFCTEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O4/c1-10(2,3)17-8(14)7-11(15,9(12)13)5-6-16-4/h9,15H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate?
tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate has a molecular weight of 254.27 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate is sourced from PubChem (CID 118421937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).