[(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

C20H28O6 — CID 56958792

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C20H28O6/c1-14(2)7-6-8-15(3)9-10-24-18(22)12-16(21)11-17-13-19(23)26-20(4,5)25-17/h7,9,13H,6,8,10-12H2,1-5H3/b15-9+
InChIKeyQBLTUJGVUAIIPP-OQLLNIDSSA-N
MW364.44 g/mol
LogP3.77
Rot. Bonds9

About [(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

[(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 56958792) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID56958792
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C20H28O6/c1-14(2)7-6-8-15(3)9-10-24-18(22)12-16(21)11-17-13-19(23)26-20(4,5)25-17/h7,9,13H,6,8,10-12H2,1-5H3/b15-9+
InChIKeyQBLTUJGVUAIIPP-OQLLNIDSSA-N
XLogP3.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 56958792) is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is CC(C)=CCC/C(C)=C/COC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is QBLTUJGVUAIIPP-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H28O6/c1-14(2)7-6-8-15(3)9-10-24-18(22)12-16(21)11-17-13-19(23)26-20(4,5)25-17/h7,9,13H,6,8,10-12H2,1-5H3/b15-9+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 364.44 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 56958792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).