diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate

C14H21NO5 — CID 135001568

IUPACdiethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate
SMILESCCOC(=O)/C=C/C=C/CC(NC(C)=O)C(=O)OCC
InChIInChI=1S/C14H21NO5/c1-4-19-13(17)10-8-6-7-9-12(15-11(3)16)14(18)20-5-2/h6-8,10,12H,4-5,9H2,1-3H3,(H,15,16)/b7-6+,10-8+
InChIKeyWHBMUWSHJYHQAD-LQPGMRSMSA-N
MW283.32 g/mol
LogP1.12
Rot. Bonds8

About diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate

diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate (PubChem CID 135001568) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate
PubChem CID135001568
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namediethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate
SMILESCCOC(=O)/C=C/C=C/CC(NC(C)=O)C(=O)OCC
InChIInChI=1S/C14H21NO5/c1-4-19-13(17)10-8-6-7-9-12(15-11(3)16)14(18)20-5-2/h6-8,10,12H,4-5,9H2,1-3H3,(H,15,16)/b7-6+,10-8+
InChIKeyWHBMUWSHJYHQAD-LQPGMRSMSA-N
XLogP1.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate?
The IUPAC name of diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate (CID 135001568) is diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate.
What is the SMILES notation for diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate?
The canonical SMILES for diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate is CCOC(=O)/C=C/C=C/CC(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate?
The InChIKey is WHBMUWSHJYHQAD-LQPGMRSMSA-N. The full InChI is InChI=1S/C14H21NO5/c1-4-19-13(17)10-8-6-7-9-12(15-11(3)16)14(18)20-5-2/h6-8,10,12H,4-5,9H2,1-3H3,(H,15,16)/b7-6+,10-8+.
What are the key properties of diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate?
diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate has a molecular weight of 283.32 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4E)-7-acetamidoocta-2,4-dienedioate is sourced from PubChem (CID 135001568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).