ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate

C13H19NO4 — CID 135001772

IUPACethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate
SMILESCCOC(=O)C(C/C=C/C=C/C(C)=O)NC(C)=O
InChIInChI=1S/C13H19NO4/c1-4-18-13(17)12(14-11(3)16)9-7-5-6-8-10(2)15/h5-8,12H,4,9H2,1-3H3,(H,14,16)/b7-5+,8-6+
InChIKeyHIRCABNYDHOXCH-KQQUZDAGSA-N
MW253.30 g/mol
LogP1.15
Rot. Bonds7

About ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate

ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate (PubChem CID 135001772) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate
PubChem CID135001772
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate
SMILESCCOC(=O)C(C/C=C/C=C/C(C)=O)NC(C)=O
InChIInChI=1S/C13H19NO4/c1-4-18-13(17)12(14-11(3)16)9-7-5-6-8-10(2)15/h5-8,12H,4,9H2,1-3H3,(H,14,16)/b7-5+,8-6+
InChIKeyHIRCABNYDHOXCH-KQQUZDAGSA-N
XLogP1.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.15
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 ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate?
The IUPAC name of ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate (CID 135001772) is ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate.
What is the SMILES notation for ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate?
The canonical SMILES for ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate is CCOC(=O)C(C/C=C/C=C/C(C)=O)NC(C)=O.
What is the InChIKey of ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate?
The InChIKey is HIRCABNYDHOXCH-KQQUZDAGSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-18-13(17)12(14-11(3)16)9-7-5-6-8-10(2)15/h5-8,12H,4,9H2,1-3H3,(H,14,16)/b7-5+,8-6+.
What are the key properties of ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate?
ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate has a molecular weight of 253.30 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,6E)-2-acetamido-8-oxonona-4,6-dienoate is sourced from PubChem (CID 135001772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).