methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate

C9H12F2O4 — CID 138566994

IUPACmethyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
SMILESC=CC(=O)OC(CC)C(F)(F)C(=O)OC
InChIInChI=1S/C9H12F2O4/c1-4-6(15-7(12)5-2)9(10,11)8(13)14-3/h5-6H,2,4H2,1,3H3
InChIKeyZQJRGMCUZNNUEL-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.30
Rot. Bonds5

About methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate

methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate (PubChem CID 138566994) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
PubChem CID138566994
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namemethyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
SMILESC=CC(=O)OC(CC)C(F)(F)C(=O)OC
InChIInChI=1S/C9H12F2O4/c1-4-6(15-7(12)5-2)9(10,11)8(13)14-3/h5-6H,2,4H2,1,3H3
InChIKeyZQJRGMCUZNNUEL-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
CID 141398863
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
1-(carbamoylamino)propyl prop-2-enoate
CID 87391559
CID 172734708
CID 172734708
bis(methyl prop-2-enoate);propane
CID 160610529
methyl (3S)-2,2,3-trifluorobutanoate
CID 139504905
[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89164674
(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
CID 58995488
1-aminopropyl prop-2-enoate;butane
CID 87190109
methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 86663801
1-(trifluoromethylsulfonylamino)propan-2-yl prop-2-enoate
CID 134465567

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate?
The IUPAC name of methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate (CID 138566994) is methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate.
What is the SMILES notation for methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate?
The canonical SMILES for methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate is C=CC(=O)OC(CC)C(F)(F)C(=O)OC.
What is the InChIKey of methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate?
The InChIKey is ZQJRGMCUZNNUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-4-6(15-7(12)5-2)9(10,11)8(13)14-3/h5-6H,2,4H2,1,3H3.
What are the key properties of methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate?
methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate has a molecular weight of 222.19 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate is sourced from PubChem (CID 138566994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).