2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane

C16H26O2 — CID 90238841

IUPAC2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C/C=C/C1(C)OCCCO1
InChIInChI=1S/C16H26O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)17-12-7-13-18-16/h6,8,10-11H,5,7,9,12-13H2,1-4H3/b11-6+,15-10+
InChIKeyXVGCNPWZCGBBKZ-FDCMAIFOSA-N
MW250.38 g/mol
LogP4.39
Rot. Bonds5

About 2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane

2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane (PubChem CID 90238841) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane
PubChem CID90238841
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C/C=C/C1(C)OCCCO1
InChIInChI=1S/C16H26O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)17-12-7-13-18-16/h6,8,10-11H,5,7,9,12-13H2,1-4H3/b11-6+,15-10+
InChIKeyXVGCNPWZCGBBKZ-FDCMAIFOSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane?
The IUPAC name of 2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane (CID 90238841) is 2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane.
What is the SMILES notation for 2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane?
The canonical SMILES for 2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane is CC(C)=CCC/C(C)=C/C=C/C1(C)OCCCO1.
What is the InChIKey of 2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane?
The InChIKey is XVGCNPWZCGBBKZ-FDCMAIFOSA-N. The full InChI is InChI=1S/C16H26O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)17-12-7-13-18-16/h6,8,10-11H,5,7,9,12-13H2,1-4H3/b11-6+,15-10+.
What are the key properties of 2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane?
2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane has a molecular weight of 250.38 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-2-methyl-1,3-dioxane is sourced from PubChem (CID 90238841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).