butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

C11H15F3O4 — CID 151787281

IUPACbutan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC=C(C(=O)OC(C)CC)C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3O4/c1-4-7(3)18-10(16)8(6-17-5-2)9(15)11(12,13)14/h6-7H,4-5H2,1-3H3
InChIKeyRVWMZVNTMGCNHL-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.38
Rot. Bonds6

About butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 151787281) has the molecular formula C11H15F3O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namebutan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID151787281
Molecular FormulaC11H15F3O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Namebutan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC=C(C(=O)OC(C)CC)C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3O4/c1-4-7(3)18-10(16)8(6-17-5-2)9(15)11(12,13)14/h6-7H,4-5H2,1-3H3
InChIKeyRVWMZVNTMGCNHL-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 57195694
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 160938422
propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
CID 88811779
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid
CID 173184949
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
fluoro 2-(ethoxymethylidene)-4-fluoro-3-oxohexanoate
CID 174833905
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (CID 151787281) is butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate is CCOC=C(C(=O)OC(C)CC)C(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is RVWMZVNTMGCNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4/c1-4-7(3)18-10(16)8(6-17-5-2)9(15)11(12,13)14/h6-7H,4-5H2,1-3H3.
What are the key properties of butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate?
butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 268.23 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 151787281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).