4-tert-butyl-2-methyl-1,3-dioxane

C9H18O2 — CID 126735463

IUPAC4-tert-butyl-2-methyl-1,3-dioxane
SMILESCC1OCCC(C(C)(C)C)O1
InChIInChI=1S/C9H18O2/c1-7-10-6-5-8(11-7)9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyZYWJPJIQQPSBCC-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.18
Rot. Bonds

About 4-tert-butyl-2-methyl-1,3-dioxane

4-tert-butyl-2-methyl-1,3-dioxane (PubChem CID 126735463) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-1,3-dioxane.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-1,3-dioxane
PubChem CID126735463
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-tert-butyl-2-methyl-1,3-dioxane
SMILESCC1OCCC(C(C)(C)C)O1
InChIInChI=1S/C9H18O2/c1-7-10-6-5-8(11-7)9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyZYWJPJIQQPSBCC-UHFFFAOYSA-N
XLogP2.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-1,3-dioxane?
The IUPAC name of 4-tert-butyl-2-methyl-1,3-dioxane (CID 126735463) is 4-tert-butyl-2-methyl-1,3-dioxane.
What is the SMILES notation for 4-tert-butyl-2-methyl-1,3-dioxane?
The canonical SMILES for 4-tert-butyl-2-methyl-1,3-dioxane is CC1OCCC(C(C)(C)C)O1.
What is the InChIKey of 4-tert-butyl-2-methyl-1,3-dioxane?
The InChIKey is ZYWJPJIQQPSBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7-10-6-5-8(11-7)9(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-tert-butyl-2-methyl-1,3-dioxane?
4-tert-butyl-2-methyl-1,3-dioxane has a molecular weight of 158.24 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-1,3-dioxane is sourced from PubChem (CID 126735463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).