(4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate

C9H12F2O3 — CID 90328385

IUPAC(4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)CC(C)(F)F
InChIInChI=1S/C9H12F2O3/c1-6(2)8(13)14-5-7(12)4-9(3,10)11/h1,4-5H2,2-3H3
InChIKeyQLEWVNXCVOLGPW-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.72
Rot. Bonds5

About (4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate

(4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate (PubChem CID 90328385) has the molecular formula C9H12F2O3 and a molecular weight of 206.19 g/mol. Its IUPAC name is (4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate
PubChem CID90328385
Molecular FormulaC9H12F2O3
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name(4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)CC(C)(F)F
InChIInChI=1S/C9H12F2O3/c1-6(2)8(13)14-5-7(12)4-9(3,10)11/h1,4-5H2,2-3H3
InChIKeyQLEWVNXCVOLGPW-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Octafluoropentyl methacrylate
CID 67739
3,3,4,4,5,5,5-Heptafluoropentyl 2-methylprop-2-enoate
CID 14671039
2,3,5-Trifluoropentyl 2-methylprop-2-enoate
CID 19009485
1,2,3,4,5,5-Hexafluoropentyl 2-methylprop-2-enoate
CID 19024311
1,2,2,3,3,4,5,5-Octafluoropentyl 2-methylprop-2-enoate
CID 21881832
2,2,3,3,4,4,5,5-Octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 53251616
2,2,3,3,4,4,5,5-Octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate
CID 53251621
5,5,5-Trifluoropentyl 2-methylprop-2-enoate
CID 53900623
[3,4,4,4-Tetrafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)butyl] 2-methylprop-2-enoate
CID 57724376
2,2,3,3,4,4,5-Heptafluoropentyl 2-methylprop-2-enoate
CID 57852772
2,2,4,4,5,5-Hexafluoropentyl 2-methylprop-2-enoate
CID 58100046
2,2,4,4,5,5,5-Heptafluoropentyl 2-methylprop-2-enoate
CID 58100054

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate?
The IUPAC name of (4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate (CID 90328385) is (4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate?
The canonical SMILES for (4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)CC(C)(F)F.
What is the InChIKey of (4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate?
The InChIKey is QLEWVNXCVOLGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3/c1-6(2)8(13)14-5-7(12)4-9(3,10)11/h1,4-5H2,2-3H3.
What are the key properties of (4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate?
(4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate has a molecular weight of 206.19 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-2-oxopentyl) 2-methylprop-2-enoate is sourced from PubChem (CID 90328385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).