methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate

C9H13NO3 — CID 11159694

IUPACmethyl (2Z,4E)-2-acetamidohexa-2,4-dienoate
SMILESC/C=C/C=C(\NC(C)=O)C(=O)OC
InChIInChI=1S/C9H13NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h4-6H,1-3H3,(H,10,11)/b5-4+,8-6-
InChIKeyAFDTVXZULVYNLZ-LMJRQTCTSA-N
MW183.21 g/mol
LogP0.76
Rot. Bonds3

About methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate

methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate (PubChem CID 11159694) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-acetamidohexa-2,4-dienoate
PubChem CID11159694
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (2Z,4E)-2-acetamidohexa-2,4-dienoate
SMILESC/C=C/C=C(\NC(C)=O)C(=O)OC
InChIInChI=1S/C9H13NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h4-6H,1-3H3,(H,10,11)/b5-4+,8-6-
InChIKeyAFDTVXZULVYNLZ-LMJRQTCTSA-N
XLogP0.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.76
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)-2-acetamidohexa-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate (CID 11159694) is methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate is C/C=C/C=C(\NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate?
The InChIKey is AFDTVXZULVYNLZ-LMJRQTCTSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h4-6H,1-3H3,(H,10,11)/b5-4+,8-6-.
What are the key properties of methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate?
methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate has a molecular weight of 183.21 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate is sourced from PubChem (CID 11159694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).