methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate

C9H12F2O3 — CID 10798304

IUPACmethyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate
SMILESCOC(=O)C(C)(CC=C(F)F)C(C)=O
InChIInChI=1S/C9H12F2O3/c1-6(12)9(2,8(13)14-3)5-4-7(10)11/h4H,5H2,1-3H3
InChIKeySVGOVJOTFFLCIS-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.93
Rot. Bonds4

About methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate

methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate (PubChem CID 10798304) has the molecular formula C9H12F2O3 and a molecular weight of 206.19 g/mol. Its IUPAC name is methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate
PubChem CID10798304
Molecular FormulaC9H12F2O3
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Namemethyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate
SMILESCOC(=O)C(C)(CC=C(F)F)C(C)=O
InChIInChI=1S/C9H12F2O3/c1-6(12)9(2,8(13)14-3)5-4-7(10)11/h4H,5H2,1-3H3
InChIKeySVGOVJOTFFLCIS-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(fluorocarbonyl)-2-(trifluoromethyl)pent-4-enoate
CID 12541727
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
2-Allyl-3-oxo-4,4,4-trifluorobutyric acid ethyl ester
CID 10799140
Ethyl 2-fluoro-2-(2,2,2-trifluoroacetyl)pent-4-enoate
CID 101948163
Methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate
CID 138473241
Ethyl 2-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoate
CID 162352119
Trifluoromethyl 2-acetyl-2-ethylpent-4-enoate
CID 175402538
Methyl 2-acetyl-2-methyl-4-pentenoate
CID 13355101
Methyl 2-acetyl-2-buta-2,3-dienyl-6-methylhepta-4,5-dienoate
CID 134898074
Ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
CID 10562742
Methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate
CID 56964045
methyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 13355102

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate?
The IUPAC name of methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate (CID 10798304) is methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate.
What is the SMILES notation for methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate?
The canonical SMILES for methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate is COC(=O)C(C)(CC=C(F)F)C(C)=O.
What is the InChIKey of methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate?
The InChIKey is SVGOVJOTFFLCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3/c1-6(12)9(2,8(13)14-3)5-4-7(10)11/h4H,5H2,1-3H3.
What are the key properties of methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate?
methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate has a molecular weight of 206.19 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-5,5-difluoro-2-methylpent-4-enoate is sourced from PubChem (CID 10798304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).