diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate

C20H30O4 — CID 15327123

IUPACdiethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/C=C/C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H30O4/c1-6-9-12-15-20(18(21)23-7-2,19(22)24-8-3)16-13-10-11-14-17(4)5/h6,9-14,17H,1,7-8,15-16H2,2-5H3/b12-9+,13-10+,14-11+
InChIKeyFGULGPQAIMINMH-TXCHTVKQSA-N
MW334.46 g/mol
LogP4.39
Rot. Bonds11

About diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate

diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 15327123) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID15327123
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namediethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/C=C/C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H30O4/c1-6-9-12-15-20(18(21)23-7-2,19(22)24-8-3)16-13-10-11-14-17(4)5/h6,9-14,17H,1,7-8,15-16H2,2-5H3/b12-9+,13-10+,14-11+
InChIKeyFGULGPQAIMINMH-TXCHTVKQSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.39
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 15327123) is diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(C/C=C/C=C/C(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is FGULGPQAIMINMH-TXCHTVKQSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-9-12-15-20(18(21)23-7-2,19(22)24-8-3)16-13-10-11-14-17(4)5/h6,9-14,17H,1,7-8,15-16H2,2-5H3/b12-9+,13-10+,14-11+.
What are the key properties of diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 15327123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).