2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane

C16H28O2 — CID 6437441

IUPAC2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C/C1OC(C)CC(C)(C)O1
InChIInChI=1S/C16H28O2/c1-12(2)8-7-9-13(3)10-15-17-14(4)11-16(5,6)18-15/h8,10,14-15H,7,9,11H2,1-6H3/b13-10+
InChIKeyGBKILRGXNOCUTQ-JLHYYAGUSA-N
MW252.40 g/mol
LogP4.61
Rot. Bonds4

About 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane

2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane (PubChem CID 6437441) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane
PubChem CID6437441
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C/C1OC(C)CC(C)(C)O1
InChIInChI=1S/C16H28O2/c1-12(2)8-7-9-13(3)10-15-17-14(4)11-16(5,6)18-15/h8,10,14-15H,7,9,11H2,1-6H3/b13-10+
InChIKeyGBKILRGXNOCUTQ-JLHYYAGUSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.61
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]-4,4,6-trimethyl-1,3-dioxane?
The IUPAC name of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane (CID 6437441) is 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane.
What is the SMILES notation for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane?
The canonical SMILES for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane is CC(C)=CCC/C(C)=C/C1OC(C)CC(C)(C)O1.
What is the InChIKey of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane?
The InChIKey is GBKILRGXNOCUTQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H28O2/c1-12(2)8-7-9-13(3)10-15-17-14(4)11-16(5,6)18-15/h8,10,14-15H,7,9,11H2,1-6H3/b13-10+.
What are the key properties of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane?
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,4,6-trimethyl-1,3-dioxane has a molecular weight of 252.40 g/mol, XLogP of 4.61, 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]-4,4,6-trimethyl-1,3-dioxane is sourced from PubChem (CID 6437441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).