methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate

C9H17FO4 — CID 145304985

IUPACmethyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate
SMILESCOC(=O)C(F)CCCOC(C)(C)O
InChIInChI=1S/C9H17FO4/c1-9(2,12)14-6-4-5-7(10)8(11)13-3/h7,12H,4-6H2,1-3H3
InChIKeyIOCKCPSXLZMRIU-UHFFFAOYSA-N
MW208.23 g/mol
LogP1.02
Rot. Bonds6

About methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate

methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate (PubChem CID 145304985) has the molecular formula C9H17FO4 and a molecular weight of 208.23 g/mol. Its IUPAC name is methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate
PubChem CID145304985
Molecular FormulaC9H17FO4
Molecular Weight208.23 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate
SMILESCOC(=O)C(F)CCCOC(C)(C)O
InChIInChI=1S/C9H17FO4/c1-9(2,12)14-6-4-5-7(10)8(11)13-3/h7,12H,4-6H2,1-3H3
InChIKeyIOCKCPSXLZMRIU-UHFFFAOYSA-N
XLogP1.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluorododecanoate
CID 86171800
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl 2-fluoro-6-phenylhexanoate
CID 46222020
dimethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethyl]propanedioate
CID 103972473
methyl 4-(1,1-difluoroethoxy)butanoate
CID 118261321
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate
CID 152605145
3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate
CID 123682968
methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate
CID 156577390
methyl 4-amino-2-(difluoromethyl)butanoate
CID 105433282
ethyl (2R)-2-fluoroheptanoate
CID 102068873
methyl 5-chloro-2-hydroxypentanoate
CID 55302399
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate?
The IUPAC name of methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate (CID 145304985) is methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate.
What is the SMILES notation for methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate?
The canonical SMILES for methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate is COC(=O)C(F)CCCOC(C)(C)O.
What is the InChIKey of methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate?
The InChIKey is IOCKCPSXLZMRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO4/c1-9(2,12)14-6-4-5-7(10)8(11)13-3/h7,12H,4-6H2,1-3H3.
What are the key properties of methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate?
methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate has a molecular weight of 208.23 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(2-hydroxypropan-2-yloxy)pentanoate is sourced from PubChem (CID 145304985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).