diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate

C20H20O4 — CID 132534724

IUPACdiethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate
SMILESCCOC(=O)C(=C/C=C/c1ccc2cccccc1-2)C(=O)OCC
InChIInChI=1S/C20H20O4/c1-3-23-19(21)18(20(22)24-4-2)12-8-10-16-14-13-15-9-6-5-7-11-17(15)16/h5-14H,3-4H2,1-2H3/b10-8+
InChIKeyGUDQVGAKWAUIOS-CSKARUKUSA-N
MW324.38 g/mol
LogP3.86
Rot. Bonds6

About diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate

diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate (PubChem CID 132534724) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate
PubChem CID132534724
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namediethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate
SMILESCCOC(=O)C(=C/C=C/c1ccc2cccccc1-2)C(=O)OCC
InChIInChI=1S/C20H20O4/c1-3-23-19(21)18(20(22)24-4-2)12-8-10-16-14-13-15-9-6-5-7-11-17(15)16/h5-14H,3-4H2,1-2H3/b10-8+
InChIKeyGUDQVGAKWAUIOS-CSKARUKUSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate?
The IUPAC name of diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate (CID 132534724) is diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate?
The canonical SMILES for diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate is CCOC(=O)C(=C/C=C/c1ccc2cccccc1-2)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate?
The InChIKey is GUDQVGAKWAUIOS-CSKARUKUSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-23-19(21)18(20(22)24-4-2)12-8-10-16-14-13-15-9-6-5-7-11-17(15)16/h5-14H,3-4H2,1-2H3/b10-8+.
What are the key properties of diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate?
diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate has a molecular weight of 324.38 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate is sourced from PubChem (CID 132534724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).