4-methyl-6-octyl-4H-1,3-dioxine

C13H24O2 — CID 14017438

IUPAC4-methyl-6-octyl-4H-1,3-dioxine
SMILESCCCCCCCCC1=CC(C)OCO1
InChIInChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-13-10-12(2)14-11-15-13/h10,12H,3-9,11H2,1-2H3
InChIKeyDXULBEYJCRFICP-UHFFFAOYSA-N
MW212.33 g/mol
LogP4.01
Rot. Bonds7

About 4-methyl-6-octyl-4H-1,3-dioxine

4-methyl-6-octyl-4H-1,3-dioxine (PubChem CID 14017438) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-methyl-6-octyl-4H-1,3-dioxine.

Molecular Properties

Compound Name4-methyl-6-octyl-4H-1,3-dioxine
PubChem CID14017438
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-methyl-6-octyl-4H-1,3-dioxine
SMILESCCCCCCCCC1=CC(C)OCO1
InChIInChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-13-10-12(2)14-11-15-13/h10,12H,3-9,11H2,1-2H3
InChIKeyDXULBEYJCRFICP-UHFFFAOYSA-N
XLogP4.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.01
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 4-methyl-6-octyl-4H-1,3-dioxine?
The IUPAC name of 4-methyl-6-octyl-4H-1,3-dioxine (CID 14017438) is 4-methyl-6-octyl-4H-1,3-dioxine.
What is the SMILES notation for 4-methyl-6-octyl-4H-1,3-dioxine?
The canonical SMILES for 4-methyl-6-octyl-4H-1,3-dioxine is CCCCCCCCC1=CC(C)OCO1.
What is the InChIKey of 4-methyl-6-octyl-4H-1,3-dioxine?
The InChIKey is DXULBEYJCRFICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-13-10-12(2)14-11-15-13/h10,12H,3-9,11H2,1-2H3.
What are the key properties of 4-methyl-6-octyl-4H-1,3-dioxine?
4-methyl-6-octyl-4H-1,3-dioxine has a molecular weight of 212.33 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-octyl-4H-1,3-dioxine is sourced from PubChem (CID 14017438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).