2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane

C21H34O3 — CID 59878677

IUPAC2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane
SMILESC/C(=C\C=C\C=C(/C)C1OCC(C)(C)CO1)C1CCC(C)(C)CO1
InChIInChI=1S/C21H34O3/c1-16(18-11-12-20(3,4)13-22-18)9-7-8-10-17(2)19-23-14-21(5,6)15-24-19/h7-10,18-19H,11-15H2,1-6H3/b8-7+,16-9+,17-10+
InChIKeyVRJDDLMCZKJLFC-PMBKHFCGSA-N
MW334.50 g/mol
LogP5.04
Rot. Bonds4

About 2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane

2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane (PubChem CID 59878677) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane
PubChem CID59878677
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane
SMILESC/C(=C\C=C\C=C(/C)C1OCC(C)(C)CO1)C1CCC(C)(C)CO1
InChIInChI=1S/C21H34O3/c1-16(18-11-12-20(3,4)13-22-18)9-7-8-10-17(2)19-23-14-21(5,6)15-24-19/h7-10,18-19H,11-15H2,1-6H3/b8-7+,16-9+,17-10+
InChIKeyVRJDDLMCZKJLFC-PMBKHFCGSA-N
XLogP5.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane (CID 59878677) is 2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane is C/C(=C\C=C\C=C(/C)C1OCC(C)(C)CO1)C1CCC(C)(C)CO1.
What is the InChIKey of 2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is VRJDDLMCZKJLFC-PMBKHFCGSA-N. The full InChI is InChI=1S/C21H34O3/c1-16(18-11-12-20(3,4)13-22-18)9-7-8-10-17(2)19-23-14-21(5,6)15-24-19/h7-10,18-19H,11-15H2,1-6H3/b8-7+,16-9+,17-10+.
What are the key properties of 2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane?
2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 334.50 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E)-7-(5,5-dimethyloxan-2-yl)octa-2,4,6-trien-2-yl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 59878677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).