methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate

C9H11F3O4 — CID 165483540

IUPACmethyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate
SMILESCCC(=O)C(CC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H11F3O4/c1-3-6(13)5(8(15)16-2)4-7(14)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyMRNLSCLDLNVQIA-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.28
Rot. Bonds5

About methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate

methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate (PubChem CID 165483540) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate.

Molecular Properties

Compound Namemethyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate
PubChem CID165483540
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Namemethyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate
SMILESCCC(=O)C(CC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H11F3O4/c1-3-6(13)5(8(15)16-2)4-7(14)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyMRNLSCLDLNVQIA-UHFFFAOYSA-N
XLogP1.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate
CID 165483335
methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate
CID 165483542
methyl 2-(2,2,2-trifluoroacetyl)pentanoate
CID 11042055
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid
CID 174906211
(1-methoxy-1,3-dioxopentan-2-yl)azanium
CID 167407438
methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate
CID 11709068
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
CID 139808891
dimethyl 2-hex-3-en-3-ylbutanedioate
CID 71422405
6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
CID 103973338
methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid
CID 87814494
4-amino-1,1,1,5,5,5-hexafluoropentan-2-one
CID 163555520

Frequently Asked Questions

What is the IUPAC name of methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate?
The IUPAC name of methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate (CID 165483540) is methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate.
What is the SMILES notation for methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate?
The canonical SMILES for methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate is CCC(=O)C(CC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate?
The InChIKey is MRNLSCLDLNVQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-3-6(13)5(8(15)16-2)4-7(14)9(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate?
methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate has a molecular weight of 240.18 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate is sourced from PubChem (CID 165483540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).