2-pentyl-1,4-dioxine

C9H14O2 — CID 70456337

IUPAC2-pentyl-1,4-dioxine
SMILESCCCCCC1=COC=CO1
InChIInChI=1S/C9H14O2/c1-2-3-4-5-9-8-10-6-7-11-9/h6-8H,2-5H2,1H3
InChIKeyJXNBGVKYLZJJBF-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.93
Rot. Bonds4

About 2-pentyl-1,4-dioxine

2-pentyl-1,4-dioxine (PubChem CID 70456337) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-pentyl-1,4-dioxine.

Molecular Properties

Compound Name2-pentyl-1,4-dioxine
PubChem CID70456337
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-pentyl-1,4-dioxine
SMILESCCCCCC1=COC=CO1
InChIInChI=1S/C9H14O2/c1-2-3-4-5-9-8-10-6-7-11-9/h6-8H,2-5H2,1H3
InChIKeyJXNBGVKYLZJJBF-UHFFFAOYSA-N
XLogP2.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pentyl-1,4-dioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,4-dioxine?
The IUPAC name of 2-pentyl-1,4-dioxine (CID 70456337) is 2-pentyl-1,4-dioxine.
What is the SMILES notation for 2-pentyl-1,4-dioxine?
The canonical SMILES for 2-pentyl-1,4-dioxine is CCCCCC1=COC=CO1.
What is the InChIKey of 2-pentyl-1,4-dioxine?
The InChIKey is JXNBGVKYLZJJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-4-5-9-8-10-6-7-11-9/h6-8H,2-5H2,1H3.
What are the key properties of 2-pentyl-1,4-dioxine?
2-pentyl-1,4-dioxine has a molecular weight of 154.21 g/mol, XLogP of 2.93, 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-dioxine is sourced from PubChem (CID 70456337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).