ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate

C12H19F3O4 — CID 103150170

IUPACethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate
SMILESCCOC(=O)C(C(=O)CCOCC(F)(F)F)C(C)C
InChIInChI=1S/C12H19F3O4/c1-4-19-11(17)10(8(2)3)9(16)5-6-18-7-12(13,14)15/h8,10H,4-7H2,1-3H3
InChIKeyMXSQRPAHXOWJCN-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.36
Rot. Bonds8

About ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate

ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate (PubChem CID 103150170) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate
PubChem CID103150170
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Nameethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate
SMILESCCOC(=O)C(C(=O)CCOCC(F)(F)F)C(C)C
InChIInChI=1S/C12H19F3O4/c1-4-19-11(17)10(8(2)3)9(16)5-6-18-7-12(13,14)15/h8,10H,4-7H2,1-3H3
InChIKeyMXSQRPAHXOWJCN-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate
CID 103150167
2-(2,2,2-trifluoroethoxy)ethyl 2-ethoxypropanoate
CID 88537702
N-(1-chloropropan-2-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212667
1-(2,2,2-trifluoroethoxy)nonan-3-one
CID 103146875
N-(2-methylpropoxy)-3-(2,2,2-trifluoroethoxy)propanamide
CID 115410172
N-[3-(aminomethyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806894
N-(1-amino-4-methylpentan-3-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106356889
N-(1-aminopentan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103209514
1-(2,2,2-trifluoroethoxy)heptan-4-one
CID 61490504
N-[(2R)-1-hydroxybutan-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103919727
3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid
CID 65215233
N-(1-chloro-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212423

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate?
The IUPAC name of ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate (CID 103150170) is ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate.
What is the SMILES notation for ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate?
The canonical SMILES for ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate is CCOC(=O)C(C(=O)CCOCC(F)(F)F)C(C)C.
What is the InChIKey of ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate?
The InChIKey is MXSQRPAHXOWJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-4-19-11(17)10(8(2)3)9(16)5-6-18-7-12(13,14)15/h8,10H,4-7H2,1-3H3.
What are the key properties of ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate?
ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate has a molecular weight of 284.27 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentanoate is sourced from PubChem (CID 103150170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).