ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate

C13H20F3NO3 — CID 126836491

IUPACethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate
SMILESC=C(C)CC(C)C(=O)NC(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-5-20-11(18)7-10(13(14,15)16)17-12(19)9(4)6-8(2)3/h9-10H,2,5-7H2,1,3-4H3,(H,17,19)
InChIKeyAOLHAYIDLBLYHP-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.59
Rot. Bonds7

About ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate

ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate (PubChem CID 126836491) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate
PubChem CID126836491
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nameethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate
SMILESC=C(C)CC(C)C(=O)NC(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-5-20-11(18)7-10(13(14,15)16)17-12(19)9(4)6-8(2)3/h9-10H,2,5-7H2,1,3-4H3,(H,17,19)
InChIKeyAOLHAYIDLBLYHP-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate (CID 126836491) is ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate is C=C(C)CC(C)C(=O)NC(CC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate?
The InChIKey is AOLHAYIDLBLYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-5-20-11(18)7-10(13(14,15)16)17-12(19)9(4)6-8(2)3/h9-10H,2,5-7H2,1,3-4H3,(H,17,19).
What are the key properties of ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate?
ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate has a molecular weight of 295.30 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 126836491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).