2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane

C13H22O2 — CID 793796

IUPAC2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C/C1OCCCO1
InChIInChI=1S/C13H22O2/c1-11(2)6-4-7-12(3)10-13-14-8-5-9-15-13/h6,10,13H,4-5,7-9H2,1-3H3/b12-10+
InChIKeyXTTKQVPSQXGGDW-ZRDIBKRKSA-N
MW210.32 g/mol
LogP3.44
Rot. Bonds4

About 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane

2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane (PubChem CID 793796) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane
PubChem CID793796
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C/C1OCCCO1
InChIInChI=1S/C13H22O2/c1-11(2)6-4-7-12(3)10-13-14-8-5-9-15-13/h6,10,13H,4-5,7-9H2,1-3H3/b12-10+
InChIKeyXTTKQVPSQXGGDW-ZRDIBKRKSA-N
XLogP3.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane?
The IUPAC name of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane (CID 793796) is 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane.
What is the SMILES notation for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane?
The canonical SMILES for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane is CC(C)=CCC/C(C)=C/C1OCCCO1.
What is the InChIKey of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane?
The InChIKey is XTTKQVPSQXGGDW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2)6-4-7-12(3)10-13-14-8-5-9-15-13/h6,10,13H,4-5,7-9H2,1-3H3/b12-10+.
What are the key properties of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane?
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane has a molecular weight of 210.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxane is sourced from PubChem (CID 793796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).