diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate

C18H26O4 — CID 15327118

IUPACdiethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H26O4/c1-5-9-11-13-15-18(14-12-10-6-2,16(19)21-7-3)17(20)22-8-4/h5-6,9-13H,2,7-8,14-15H2,1,3-4H3/b9-5+,12-10+,13-11+
InChIKeyXUTBXYHIKOFBBC-CNGFFNPISA-N
MW306.40 g/mol
LogP3.75
Rot. Bonds10

About diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate

diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 15327118) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID15327118
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namediethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H26O4/c1-5-9-11-13-15-18(14-12-10-6-2,16(19)21-7-3)17(20)22-8-4/h5-6,9-13H,2,7-8,14-15H2,1,3-4H3/b9-5+,12-10+,13-11+
InChIKeyXUTBXYHIKOFBBC-CNGFFNPISA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 15327118) is diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(C/C=C/C=C/C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is XUTBXYHIKOFBBC-CNGFFNPISA-N. The full InChI is InChI=1S/C18H26O4/c1-5-9-11-13-15-18(14-12-10-6-2,16(19)21-7-3)17(20)22-8-4/h5-6,9-13H,2,7-8,14-15H2,1,3-4H3/b9-5+,12-10+,13-11+.
What are the key properties of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 15327118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).