methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate

C14H16F2O4 — CID 10755606

IUPACmethyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate
SMILESCCC(=O)C(F)(F)C(OCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H16F2O4/c1-3-11(17)14(15,16)12(13(18)19-2)20-9-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3
InChIKeyOJUOWANSTWIFGR-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.36
Rot. Bonds7

About methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate

methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate (PubChem CID 10755606) has the molecular formula C14H16F2O4 and a molecular weight of 286.27 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate
PubChem CID10755606
Molecular FormulaC14H16F2O4
Molecular Weight286.27 g/mol
Exact Mass286.10
IUPAC Namemethyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate
SMILESCCC(=O)C(F)(F)C(OCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H16F2O4/c1-3-11(17)14(15,16)12(13(18)19-2)20-9-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3
InChIKeyOJUOWANSTWIFGR-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate?
The IUPAC name of methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate (CID 10755606) is methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate.
What is the SMILES notation for methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate?
The canonical SMILES for methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate is CCC(=O)C(F)(F)C(OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate?
The InChIKey is OJUOWANSTWIFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4/c1-3-11(17)14(15,16)12(13(18)19-2)20-9-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate?
methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate has a molecular weight of 286.27 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-4-oxo-2-phenylmethoxyhexanoate is sourced from PubChem (CID 10755606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).