[(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate

C14H19NO2 — CID 70524075

IUPAC[(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate
SMILESC/C=C/COC(=O)CNc1c(C)cccc1C
InChIInChI=1S/C14H19NO2/c1-4-5-9-17-13(16)10-15-14-11(2)7-6-8-12(14)3/h4-8,15H,9-10H2,1-3H3/b5-4+
InChIKeyWFOBEWWYDNGHSG-SNAWJCMRSA-N
MW233.31 g/mol
LogP2.83
Rot. Bonds5

About [(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate

[(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate (PubChem CID 70524075) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate
PubChem CID70524075
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name[(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate
SMILESC/C=C/COC(=O)CNc1c(C)cccc1C
InChIInChI=1S/C14H19NO2/c1-4-5-9-17-13(16)10-15-14-11(2)7-6-8-12(14)3/h4-8,15H,9-10H2,1-3H3/b5-4+
InChIKeyWFOBEWWYDNGHSG-SNAWJCMRSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.83
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 [(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate?
The IUPAC name of [(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate (CID 70524075) is [(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate?
The canonical SMILES for [(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate is C/C=C/COC(=O)CNc1c(C)cccc1C.
What is the InChIKey of [(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate?
The InChIKey is WFOBEWWYDNGHSG-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-5-9-17-13(16)10-15-14-11(2)7-6-8-12(14)3/h4-8,15H,9-10H2,1-3H3/b5-4+.
What are the key properties of [(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate?
[(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate has a molecular weight of 233.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate is sourced from PubChem (CID 70524075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).