pent-4-en-2-yl 2-(trideuteriomethylamino)acetate

C8H15NO2 — CID 142602177

IUPACpent-4-en-2-yl 2-(trideuteriomethylamino)acetate
SMILES[2H]C([2H])([2H])NCC(=O)OC(C)CC=C
InChIInChI=1S/C8H15NO2/c1-4-5-7(2)11-8(10)6-9-3/h4,7,9H,1,5-6H2,2-3H3/i3D3
InChIKeyQISVBOAGWLZFLU-HPRDVNIFSA-N
MW160.23 g/mol
LogP0.71
Rot. Bonds6

About pent-4-en-2-yl 2-(trideuteriomethylamino)acetate

pent-4-en-2-yl 2-(trideuteriomethylamino)acetate (PubChem CID 142602177) has the molecular formula C8H15NO2 and a molecular weight of 160.23 g/mol. Its IUPAC name is pent-4-en-2-yl 2-(trideuteriomethylamino)acetate.

Molecular Properties

Compound Namepent-4-en-2-yl 2-(trideuteriomethylamino)acetate
PubChem CID142602177
Molecular FormulaC8H15NO2
Molecular Weight160.23 g/mol
Exact Mass160.13
IUPAC Namepent-4-en-2-yl 2-(trideuteriomethylamino)acetate
SMILES[2H]C([2H])([2H])NCC(=O)OC(C)CC=C
InChIInChI=1S/C8H15NO2/c1-4-5-7(2)11-8(10)6-9-3/h4,7,9H,1,5-6H2,2-3H3/i3D3
InChIKeyQISVBOAGWLZFLU-HPRDVNIFSA-N
XLogP0.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.23
LogP ≤ 50.71
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 pent-4-en-2-yl 2-(trideuteriomethylamino)acetate?
The IUPAC name of pent-4-en-2-yl 2-(trideuteriomethylamino)acetate (CID 142602177) is pent-4-en-2-yl 2-(trideuteriomethylamino)acetate.
What is the SMILES notation for pent-4-en-2-yl 2-(trideuteriomethylamino)acetate?
The canonical SMILES for pent-4-en-2-yl 2-(trideuteriomethylamino)acetate is [2H]C([2H])([2H])NCC(=O)OC(C)CC=C.
What is the InChIKey of pent-4-en-2-yl 2-(trideuteriomethylamino)acetate?
The InChIKey is QISVBOAGWLZFLU-HPRDVNIFSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-5-7(2)11-8(10)6-9-3/h4,7,9H,1,5-6H2,2-3H3/i3D3.
What are the key properties of pent-4-en-2-yl 2-(trideuteriomethylamino)acetate?
pent-4-en-2-yl 2-(trideuteriomethylamino)acetate has a molecular weight of 160.23 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl 2-(trideuteriomethylamino)acetate is sourced from PubChem (CID 142602177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).