2-pentan-3-yl-1,4-dioxane

C9H18O2 — CID 54338199

IUPAC2-pentan-3-yl-1,4-dioxane
SMILESCCC(CC)C1COCCO1
InChIInChI=1S/C9H18O2/c1-3-8(4-2)9-7-10-5-6-11-9/h8-9H,3-7H2,1-2H3
InChIKeyXXMRERKDXCCWAG-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.84
Rot. Bonds3

About 2-pentan-3-yl-1,4-dioxane

2-pentan-3-yl-1,4-dioxane (PubChem CID 54338199) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-pentan-3-yl-1,4-dioxane.

Molecular Properties

Compound Name2-pentan-3-yl-1,4-dioxane
PubChem CID54338199
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-pentan-3-yl-1,4-dioxane
SMILESCCC(CC)C1COCCO1
InChIInChI=1S/C9H18O2/c1-3-8(4-2)9-7-10-5-6-11-9/h8-9H,3-7H2,1-2H3
InChIKeyXXMRERKDXCCWAG-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-pentan-3-yl-1,4-dioxane?
The IUPAC name of 2-pentan-3-yl-1,4-dioxane (CID 54338199) is 2-pentan-3-yl-1,4-dioxane.
What is the SMILES notation for 2-pentan-3-yl-1,4-dioxane?
The canonical SMILES for 2-pentan-3-yl-1,4-dioxane is CCC(CC)C1COCCO1.
What is the InChIKey of 2-pentan-3-yl-1,4-dioxane?
The InChIKey is XXMRERKDXCCWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-8(4-2)9-7-10-5-6-11-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-pentan-3-yl-1,4-dioxane?
2-pentan-3-yl-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-pentan-3-yl-1,4-dioxane is sourced from PubChem (CID 54338199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).