5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane

C18H32O2 — CID 19803375

IUPAC5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
SMILESCCC(C)C1(C)COC(C2CC(C)=CC(C)C2C)OC1
InChIInChI=1S/C18H32O2/c1-7-14(4)18(6)10-19-17(20-11-18)16-9-12(2)8-13(3)15(16)5/h8,13-17H,7,9-11H2,1-6H3
InChIKeyWLVQFLZUIVDYOF-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.65
Rot. Bonds3

About 5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane

5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane (PubChem CID 19803375) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane.

Molecular Properties

Compound Name5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
PubChem CID19803375
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
SMILESCCC(C)C1(C)COC(C2CC(C)=CC(C)C2C)OC1
InChIInChI=1S/C18H32O2/c1-7-14(4)18(6)10-19-17(20-11-18)16-9-12(2)8-13(3)15(16)5/h8,13-17H,7,9-11H2,1-6H3
InChIKeyWLVQFLZUIVDYOF-UHFFFAOYSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.65
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 5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane?
The IUPAC name of 5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane (CID 19803375) is 5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane.
What is the SMILES notation for 5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane?
The canonical SMILES for 5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane is CCC(C)C1(C)COC(C2CC(C)=CC(C)C2C)OC1.
What is the InChIKey of 5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane?
The InChIKey is WLVQFLZUIVDYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-7-14(4)18(6)10-19-17(20-11-18)16-9-12(2)8-13(3)15(16)5/h8,13-17H,7,9-11H2,1-6H3.
What are the key properties of 5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane?
5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane has a molecular weight of 280.45 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-5-methyl-2-(3,5,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane is sourced from PubChem (CID 19803375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).