ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate

C11H17NO2 — CID 118047804

IUPACethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C(/C)CN)C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-4-6-10(7-9(3)8-12)11(13)14-5-2/h4,6-7H,1,5,8,12H2,2-3H3/b9-7+,10-6+
InChIKeyXXLDCPZEQXTOPD-IDXDHNASSA-N
MW195.26 g/mol
LogP1.57
Rot. Bonds5

About ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate

ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate (PubChem CID 118047804) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate
PubChem CID118047804
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C(/C)CN)C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-4-6-10(7-9(3)8-12)11(13)14-5-2/h4,6-7H,1,5,8,12H2,2-3H3/b9-7+,10-6+
InChIKeyXXLDCPZEQXTOPD-IDXDHNASSA-N
XLogP1.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate (CID 118047804) is ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate is C=C/C=C(\C=C(/C)CN)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate?
The InChIKey is XXLDCPZEQXTOPD-IDXDHNASSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-6-10(7-9(3)8-12)11(13)14-5-2/h4,6-7H,1,5,8,12H2,2-3H3/b9-7+,10-6+.
What are the key properties of ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate?
ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate has a molecular weight of 195.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(E)-3-amino-2-methylprop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 118047804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).