[(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate

C16H16O5 — CID 6439393

IUPAC[(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate
SMILESCCOC(=O)/C=C/C(=O)/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C16H16O5/c1-2-20-15(18)11-10-14(17)9-6-12-21-16(19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3/b9-6+,11-10+
InChIKeyFCTFULMZKQYRQV-GOKBKIRCSA-N
MW288.30 g/mol
LogP2.09
Rot. Bonds7

About [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate

[(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate (PubChem CID 6439393) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate.

Molecular Properties

Compound Name[(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate
PubChem CID6439393
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name[(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate
SMILESCCOC(=O)/C=C/C(=O)/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C16H16O5/c1-2-20-15(18)11-10-14(17)9-6-12-21-16(19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3/b9-6+,11-10+
InChIKeyFCTFULMZKQYRQV-GOKBKIRCSA-N
XLogP2.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate?
The IUPAC name of [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate (CID 6439393) is [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate.
What is the SMILES notation for [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate?
The canonical SMILES for [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate is CCOC(=O)/C=C/C(=O)/C=C/COC(=O)c1ccccc1.
What is the InChIKey of [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate?
The InChIKey is FCTFULMZKQYRQV-GOKBKIRCSA-N. The full InChI is InChI=1S/C16H16O5/c1-2-20-15(18)11-10-14(17)9-6-12-21-16(19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3/b9-6+,11-10+.
What are the key properties of [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate?
[(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate has a molecular weight of 288.30 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate is sourced from PubChem (CID 6439393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).