methyl (2E,4E)-5-aminopenta-2,4-dienoate

C6H9NO2 — CID 55285054

IUPACmethyl (2E,4E)-5-aminopenta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/N
InChIInChI=1S/C6H9NO2/c1-9-6(8)4-2-3-5-7/h2-5H,7H2,1H3/b4-2+,5-3+
InChIKeyBDLXWTNMJUQNBK-ZUVMSYQZSA-N
MW127.14 g/mol
LogP0.19
Rot. Bonds2

About methyl (2E,4E)-5-aminopenta-2,4-dienoate

methyl (2E,4E)-5-aminopenta-2,4-dienoate (PubChem CID 55285054) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is methyl (2E,4E)-5-aminopenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-aminopenta-2,4-dienoate
PubChem CID55285054
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namemethyl (2E,4E)-5-aminopenta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/N
InChIInChI=1S/C6H9NO2/c1-9-6(8)4-2-3-5-7/h2-5H,7H2,1H3/b4-2+,5-3+
InChIKeyBDLXWTNMJUQNBK-ZUVMSYQZSA-N
XLogP0.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.19
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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Related Compounds

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CID 53844179
methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate
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methyl (2E,4E)-5-acetamidopenta-2,4-dienoate
CID 134854806
Ethenylazanium;furan-2,5-dione
CID 165725
[(Z)-3-methoxy-3-oxoprop-1-enyl]azanium
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Methyl 5-(dimethylamino)penta-2,4-dienoate
CID 85176290
methanamine;methyl (E)-but-2-enoate
CID 88817043
methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate
CID 89143647
methyl (2E,4Z)-5-amino-2-ethenylpenta-2,4-dienoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-aminopenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-aminopenta-2,4-dienoate (CID 55285054) is methyl (2E,4E)-5-aminopenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-aminopenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-aminopenta-2,4-dienoate is COC(=O)/C=C/C=C/N.
What is the InChIKey of methyl (2E,4E)-5-aminopenta-2,4-dienoate?
The InChIKey is BDLXWTNMJUQNBK-ZUVMSYQZSA-N. The full InChI is InChI=1S/C6H9NO2/c1-9-6(8)4-2-3-5-7/h2-5H,7H2,1H3/b4-2+,5-3+.
What are the key properties of methyl (2E,4E)-5-aminopenta-2,4-dienoate?
methyl (2E,4E)-5-aminopenta-2,4-dienoate has a molecular weight of 127.14 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-aminopenta-2,4-dienoate is sourced from PubChem (CID 55285054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).