methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate

C8H11NO3 — CID 101397622

IUPACmethyl (2Z,4E)-5-acetamidopenta-2,4-dienoate
SMILESCOC(=O)/C=C\C=C\NC(C)=O
InChIInChI=1S/C8H11NO3/c1-7(10)9-6-4-3-5-8(11)12-2/h3-6H,1-2H3,(H,9,10)/b5-3-,6-4+
InChIKeySPGFIZIDNCOCSN-CIIODKQPSA-N
MW169.18 g/mol
LogP0.37
Rot. Bonds3

About methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate

methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate (PubChem CID 101397622) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-acetamidopenta-2,4-dienoate
PubChem CID101397622
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl (2Z,4E)-5-acetamidopenta-2,4-dienoate
SMILESCOC(=O)/C=C\C=C\NC(C)=O
InChIInChI=1S/C8H11NO3/c1-7(10)9-6-4-3-5-8(11)12-2/h3-6H,1-2H3,(H,9,10)/b5-3-,6-4+
InChIKeySPGFIZIDNCOCSN-CIIODKQPSA-N
XLogP0.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.37
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 methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate (CID 101397622) is methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate is COC(=O)/C=C\C=C\NC(C)=O.
What is the InChIKey of methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate?
The InChIKey is SPGFIZIDNCOCSN-CIIODKQPSA-N. The full InChI is InChI=1S/C8H11NO3/c1-7(10)9-6-4-3-5-8(11)12-2/h3-6H,1-2H3,(H,9,10)/b5-3-,6-4+.
What are the key properties of methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate?
methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate has a molecular weight of 169.18 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-acetamidopenta-2,4-dienoate is sourced from PubChem (CID 101397622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).