methyl 4-acetyl-5-aminohexa-2,4-dienoate

C9H13NO3 — CID 71409380

IUPACmethyl 4-acetyl-5-aminohexa-2,4-dienoate
SMILESCOC(=O)C=CC(C(C)=O)=C(C)N
InChIInChI=1S/C9H13NO3/c1-6(10)8(7(2)11)4-5-9(12)13-3/h4-5H,10H2,1-3H3
InChIKeyAREIDJIWHZKLGL-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.54
Rot. Bonds3

About methyl 4-acetyl-5-aminohexa-2,4-dienoate

methyl 4-acetyl-5-aminohexa-2,4-dienoate (PubChem CID 71409380) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 4-acetyl-5-aminohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl 4-acetyl-5-aminohexa-2,4-dienoate
PubChem CID71409380
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 4-acetyl-5-aminohexa-2,4-dienoate
SMILESCOC(=O)C=CC(C(C)=O)=C(C)N
InChIInChI=1S/C9H13NO3/c1-6(10)8(7(2)11)4-5-9(12)13-3/h4-5H,10H2,1-3H3
InChIKeyAREIDJIWHZKLGL-UHFFFAOYSA-N
XLogP0.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-acetyl-5-aminohexa-2,4-dienoate?
The IUPAC name of methyl 4-acetyl-5-aminohexa-2,4-dienoate (CID 71409380) is methyl 4-acetyl-5-aminohexa-2,4-dienoate.
What is the SMILES notation for methyl 4-acetyl-5-aminohexa-2,4-dienoate?
The canonical SMILES for methyl 4-acetyl-5-aminohexa-2,4-dienoate is COC(=O)C=CC(C(C)=O)=C(C)N.
What is the InChIKey of methyl 4-acetyl-5-aminohexa-2,4-dienoate?
The InChIKey is AREIDJIWHZKLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(10)8(7(2)11)4-5-9(12)13-3/h4-5H,10H2,1-3H3.
What are the key properties of methyl 4-acetyl-5-aminohexa-2,4-dienoate?
methyl 4-acetyl-5-aminohexa-2,4-dienoate has a molecular weight of 183.21 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-5-aminohexa-2,4-dienoate is sourced from PubChem (CID 71409380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).