2-pentyl-1,4-dioxane

C9H18O2 — CID 15153810

IUPAC2-pentyl-1,4-dioxane
SMILESCCCCCC1COCCO1
InChIInChI=1S/C9H18O2/c1-2-3-4-5-9-8-10-6-7-11-9/h9H,2-8H2,1H3
InChIKeyBREJQQULVPGFDU-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.98
Rot. Bonds4

About 2-pentyl-1,4-dioxane

2-pentyl-1,4-dioxane (PubChem CID 15153810) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-pentyl-1,4-dioxane.

Molecular Properties

Compound Name2-pentyl-1,4-dioxane
PubChem CID15153810
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-pentyl-1,4-dioxane
SMILESCCCCCC1COCCO1
InChIInChI=1S/C9H18O2/c1-2-3-4-5-9-8-10-6-7-11-9/h9H,2-8H2,1H3
InChIKeyBREJQQULVPGFDU-UHFFFAOYSA-N
XLogP1.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,4-dioxane?
The IUPAC name of 2-pentyl-1,4-dioxane (CID 15153810) is 2-pentyl-1,4-dioxane.
What is the SMILES notation for 2-pentyl-1,4-dioxane?
The canonical SMILES for 2-pentyl-1,4-dioxane is CCCCCC1COCCO1.
What is the InChIKey of 2-pentyl-1,4-dioxane?
The InChIKey is BREJQQULVPGFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-2-3-4-5-9-8-10-6-7-11-9/h9H,2-8H2,1H3.
What are the key properties of 2-pentyl-1,4-dioxane?
2-pentyl-1,4-dioxane has a molecular weight of 158.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,4-dioxane is sourced from PubChem (CID 15153810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).