2-(3-methylbutyl)-1,4-dioxane

C9H18O2 — CID 57141536

IUPAC2-(3-methylbutyl)-1,4-dioxane
SMILESCC(C)CCC1COCCO1
InChIInChI=1S/C9H18O2/c1-8(2)3-4-9-7-10-5-6-11-9/h8-9H,3-7H2,1-2H3
InChIKeyYUTSANJWEUVIQM-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.84
Rot. Bonds3

About 2-(3-methylbutyl)-1,4-dioxane

2-(3-methylbutyl)-1,4-dioxane (PubChem CID 57141536) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(3-methylbutyl)-1,4-dioxane
PubChem CID57141536
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-(3-methylbutyl)-1,4-dioxane
SMILESCC(C)CCC1COCCO1
InChIInChI=1S/C9H18O2/c1-8(2)3-4-9-7-10-5-6-11-9/h8-9H,3-7H2,1-2H3
InChIKeyYUTSANJWEUVIQM-UHFFFAOYSA-N
XLogP1.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1,4-dioxane?
The IUPAC name of 2-(3-methylbutyl)-1,4-dioxane (CID 57141536) is 2-(3-methylbutyl)-1,4-dioxane.
What is the SMILES notation for 2-(3-methylbutyl)-1,4-dioxane?
The canonical SMILES for 2-(3-methylbutyl)-1,4-dioxane is CC(C)CCC1COCCO1.
What is the InChIKey of 2-(3-methylbutyl)-1,4-dioxane?
The InChIKey is YUTSANJWEUVIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2)3-4-9-7-10-5-6-11-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-1,4-dioxane?
2-(3-methylbutyl)-1,4-dioxane has a molecular weight of 158.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1,4-dioxane is sourced from PubChem (CID 57141536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).